------- LaFePO.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51715E+00 :EFG001: EFG = 1.46802 *10**21 V / m**2 V20 TOT/SRF= 1.27135 -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 -0.73401 0.00000 0.00000 -0.73401 0.00000 0.00000 0.00000 -0.73401 0.00000 0.00000 -0.73401 0.00000 0.00000 0.00000 1.46802 0.00000 0.00000 1.46802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33828E+00 :EFG002: EFG = -0.52648 *10**21 V / m**2 V20 TOT/SRF= -0.45594 -0.04962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26324 0.00000 0.00000 0.26324 0.00000 0.00000 0.00000 0.26324 0.00000 0.00000 0.26324 0.00000 0.00000 0.00000 -0.52648 0.00000 0.00000 -0.52648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66538E+00 :EFG003: EFG = 1.23007 *10**21 V / m**2 V20 TOT/SRF= 1.06527 -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 -0.61503 0.00000 0.00000 -0.61503 0.00000 0.00000 0.00000 -0.61503 0.00000 0.00000 -0.61503 0.00000 0.00000 0.00000 1.23007 0.00000 0.00000 1.23007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.97943 *10**21 V / m**2 V20 TOT/SRF= 0.84821 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48971 0.00000 0.00000 -0.48971 0.00000 0.00000 0.00000 -0.48971 0.00000 0.00000 -0.48971 0.00000 0.00000 0.00000 0.97943 0.00000 0.00000 0.97943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.296 0.000 0.000 443.296 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 925.340 0.000 0.000 925.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635362E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127481E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127481E-02 :DEN : DENSITY INTEGRALS = -15949.611789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22426 -0.39469 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61842 0.22426 -0.84267 v5,v5c,v5x -1.20916 -0.39469 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168551 -3.3168551 -3.3117495 -3.3117495 -3.3020712 :EIG00006: -3.3009223 -1.6922237 -1.6747763 -0.7686332 -0.6610864 :EIG00011: -0.5039347 -0.5039347 -0.4790737 -0.4689008 -0.4689008 :EIG00016: -0.3803375 -0.2200786 -0.1126620 0.2688351 0.3090383 :EIG00021: 0.3138669 0.3299760 0.3299760 0.3446989 0.3446989 :EIG00026: 0.3574933 0.4024979 0.4071279 0.4071279 0.4515387 :EIG00031: 0.4515387 0.5192075 0.5520946 0.5822539 0.5869507 :EIG00036: 0.5869507 0.6067388 0.7365397 0.7878537 0.8012979 :EIG00041: 0.8012979 0.8120684 0.8760121 0.8793287 0.8885220 :EIG00046: 0.8885220 0.8981505 0.8981505 0.8998979 0.9016166 :EIG00051: 0.9099641 0.9099641 0.9148380 0.9186857 0.9232435 :EIG00056: 0.9232435 0.9543426 0.9731632 0.9994229 1.0321251 :EIG00061: 1.0550080 1.0894613 1.1238030 1.1238030 1.1242842 :EIG00066: 1.1297502 1.1297502 1.2247032 1.2977777 1.2977777 :EIG00071: 1.3100541 1.3894786 1.4506550 1.4506550 1.4805865 :EIG00076: 1.5035394 1.5182220 1.5725962 1.6783456 1.6783456 :EIG00081: 1.7024330 1.7504703 1.7504703 1.9064901 1.9473580 :EIG00086: 1.9473580 1.9628445 1.9911624 1.9911624 ******************************************************** :KPT : NUMBER 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 0.449803 2.00000000 :BAN00029: 29 0.402522 0.452438 2.00000000 :BAN00030: 30 0.425049 0.463562 2.00000000 :BAN00031: 31 0.451539 0.479749 2.00000000 :BAN00032: 32 0.466310 0.525175 2.00000000 :BAN00033: 33 0.492529 0.552095 2.00000000 :BAN00034: 34 0.494963 0.587347 1.99757955 :BAN00035: 35 0.523157 0.587347 1.99455725 :BAN00036: 36 0.532087 0.600344 1.77881906 :BAN00037: 37 0.551706 0.708694 0.12196247 :BAN00038: 38 0.553389 0.738229 0.10708166 :BAN00039: 39 0.629436 0.789160 0.00000000 :BAN00040: 40 0.629856 0.801298 0.00000000 :BAN00041: 41 0.792212 0.876093 0.00000000 :BAN00042: 42 0.812068 0.877422 0.00000000 :BAN00043: 43 0.856281 0.883478 0.00000000 Energy to separate low and high energystates: 0.16587 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65352 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3750 6.1142 0.0246 2.0958 4.2792 0.0000 1.2514 1.3099 1.0696 2.4833 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2538 0.4006 0.3159 0.4111 6.0244 0.5066 0.0195 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.465157 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6845 0.0992 0.0103 0.5632 1.1213 0.0000 0.0168 0.0237 0.0226 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: 1.0289 -0.1472 0.0175 -0.3372 0.0014 -1.4334 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4121 1.6670 0.4117 0.0978 0.5007 0.0098 0.5083 :VZZ002: EFG INSIDE SPHERE 2 = -0.453785 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419157 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3116 0.3253 0.0162 0.3692 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.297735 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446697 :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 0.3809 0.1629 1.6676 3.3365 0.0000 0.0456 0.0478 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 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-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 0.3490 0.3605 0.3461 0.1566 0.3746 :VZZ004: EFG INSIDE SPHERE 4 = 1.036059 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372907447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212191880 Ry :2S 001: 2S -59.139470573 Ry :2PP001: 2P* -50.841477005 Ry :2P 001: 2P -49.924070029 Ry :3S 001: 3S -5.803519090 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 -152.082975475 Ry :2S 002: 2S -11.711657956 Ry :2PP002: 2P* -8.117072939 Ry :2P 002: 2P -8.049755086 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508541730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 796.764 0.000 0.000 -796.764 :1S 004: 1S -2844.632682248 Ry :2S 004: 2S -451.616884242 Ry :2PP004: 2P* -425.831183958 Ry :2P 004: 2P -395.465834142 Ry :3S 004: 3S -95.621806083 Ry :3PP004: 3P* -84.755842535 Ry :3P 004: 3P -78.837362016 Ry :3DD004: 3D* -59.815511268 Ry :3D 004: 3D -58.549354185 Ry :4S 004: 4S -18.327952380 Ry :4PP004: 4P* -14.331162967 Ry :4P 004: 4P -13.073425122 Ry :4DD004: 4D* -6.525082917 Ry :4D 004: 4D -6.306979938 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178067 0.000000 14883.141634 14889.319701 :RTO002: 2 12.237974 0.000000 2355.955222 2368.193195 :RTO003: 3 15.205210 0.000000 304.046918 319.252128 :RTO004: 4 321.399619 0.000000 350518.774918 350840.174537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191565 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189003 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004038 :DIS : CHARGE DISTANCE ( 0.0025853 for atom 1 spin 1) 0.0011196 :BIG check (qbig,qrms,qtot) 0.862D-03 0.103D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73937 DISTAN 0.210D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.933D-02 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.877D+00 :INFO : Block 4 0.218D+01 :INFO : Block 5 0.158D+01 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.387 0.000 0.000 43.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.576 0.000 0.000 128.576 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.576 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.576000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.46485 *10**21 V / m**2 V20 TOT/SRF= 1.26860 -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 -0.73243 0.00000 0.00000 -0.73243 0.00000 0.00000 0.00000 -0.73243 0.00000 0.00000 -0.73243 0.00000 0.00000 0.00000 1.46485 0.00000 0.00000 1.46485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.52693 *10**21 V / m**2 V20 TOT/SRF= -0.45634 -0.04965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26347 0.00000 0.00000 0.26347 0.00000 0.00000 0.00000 0.26347 0.00000 0.00000 0.26347 0.00000 0.00000 0.00000 -0.52693 0.00000 0.00000 -0.52693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22985 *10**21 V / m**2 V20 TOT/SRF= 1.06508 -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 -0.61492 0.00000 0.00000 -0.61492 0.00000 0.00000 0.00000 -0.61492 0.00000 0.00000 -0.61492 0.00000 0.00000 0.00000 1.22985 0.00000 0.00000 1.22985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.98099 *10**21 V / m**2 V20 TOT/SRF= 0.84957 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49050 0.00000 0.00000 -0.49050 0.00000 0.00000 0.00000 -0.49050 0.00000 0.00000 -0.49050 0.00000 0.00000 0.00000 0.98099 0.00000 0.00000 0.98099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.863 0.000 0.000 443.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 924.285 0.000 0.000 924.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127453E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127453E-02 :DEN : DENSITY INTEGRALS = -15949.613801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84267 v5,v5c,v5x -1.20925 -0.39478 -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 0.35850 1.00368 -0.64517 v5,v5c,v5x 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169276 -3.3169276 -3.3118220 -3.3118220 -3.3021346 :EIG00006: -3.3009857 -1.6921874 -1.6747408 -0.7685904 -0.6610370 :EIG00011: -0.5038974 -0.5038974 -0.4790439 -0.4688647 -0.4688647 :EIG00016: -0.3803093 -0.2201116 -0.1126904 0.2688399 0.3090109 :EIG00021: 0.3139119 0.3300127 0.3300127 0.3446531 0.3446531 :EIG00026: 0.3574855 0.4024245 0.4070893 0.4070893 0.4515802 :EIG00031: 0.4515802 0.5191532 0.5520205 0.5822187 0.5868921 :EIG00036: 0.5868921 0.6066646 0.7365424 0.7878534 0.8012671 :EIG00041: 0.8012671 0.8120865 0.8759626 0.8793713 0.8885617 :EIG00046: 0.8885617 0.8981840 0.8981840 0.8999342 0.9016460 :EIG00051: 0.9099995 0.9099995 0.9148312 0.9187230 0.9232830 :EIG00056: 0.9232830 0.9543743 0.9731840 0.9994502 1.0321417 :EIG00061: 1.0550424 1.0894560 1.1238022 1.1238022 1.1243021 :EIG00066: 1.1297598 1.1297598 1.2247101 1.2977862 1.2977862 :EIG00071: 1.3100655 1.3894737 1.4506536 1.4506536 1.4805521 :EIG00076: 1.5035153 1.5182110 1.5726143 1.6783318 1.6783318 :EIG00081: 1.7024035 1.7504874 1.7504874 1.9064845 1.9473629 :EIG00086: 1.9473629 1.9628399 1.9911525 1.9911525 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383784 0.449766 2.00000000 :BAN00029: 29 0.402448 0.452459 2.00000000 :BAN00030: 30 0.425009 0.463599 2.00000000 :BAN00031: 31 0.451580 0.479682 2.00000000 :BAN00032: 32 0.466254 0.525120 2.00000000 :BAN00033: 33 0.492496 0.552020 2.00000000 :BAN00034: 34 0.494900 0.587290 1.99759756 :BAN00035: 35 0.523092 0.587290 1.99469337 :BAN00036: 36 0.532035 0.600316 1.77866644 :BAN00037: 37 0.551661 0.708667 0.12196845 :BAN00038: 38 0.553340 0.738226 0.10707417 :BAN00039: 39 0.629369 0.789141 0.00000000 :BAN00040: 40 0.629790 0.801267 0.00000000 :BAN00041: 41 0.792186 0.876133 0.00000000 :BAN00042: 42 0.812086 0.877455 0.00000000 :BAN00043: 43 0.856301 0.883506 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08497 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65348 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3750 6.1146 0.0246 2.0958 4.2792 0.0000 1.2514 1.3100 1.0696 2.4836 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2538 0.4006 0.3159 0.4110 6.0247 0.5066 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.464858 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6844 0.0992 0.0103 0.5631 1.1213 0.0000 0.0168 0.0237 0.0226 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4121 1.6669 0.4116 0.0978 0.5007 0.0098 0.5083 :VZZ002: EFG INSIDE SPHERE 2 = -0.452832 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419092 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-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 4.3116 0.3253 0.0162 0.3692 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.297979 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446634 :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 0.3809 0.1629 1.6676 3.3365 0.0000 0.0456 0.0478 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 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3490 0.3605 0.3461 0.1566 0.3746 :VZZ004: EFG INSIDE SPHERE 4 = 1.037274 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.373818166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212239594 Ry :2S 001: 2S -59.139522055 Ry :2PP001: 2P* -50.841527694 Ry :2P 001: 2P -49.924120794 Ry :3S 001: 3S -5.803587943 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.289 0.000 0.000 -400.289 :1S 002: 1S -152.082970168 Ry :2S 002: 2S -11.711661508 Ry :2PP002: 2P* -8.117075769 Ry :2P 002: 2P -8.049757958 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508490178 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.874 0.000 0.000 -795.874 :1S 004: 1S -2844.632637652 Ry :2S 004: 2S -451.616839865 Ry :2PP004: 2P* -425.831139533 Ry :2P 004: 2P -395.465789734 Ry :3S 004: 3S -95.621762319 Ry :3PP004: 3P* -84.755798735 Ry :3P 004: 3P -78.837318265 Ry :3DD004: 3D* -59.815467408 Ry :3D 004: 3D -58.549310339 Ry :4S 004: 4S -18.327910670 Ry :4PP004: 4P* -14.331121392 Ry :4P 004: 4P -13.073383719 Ry :4DD004: 4D* -6.525041911 Ry :4D 004: 4D -6.306938993 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178334 0.000000 14883.141348 14889.319682 :RTO002: 2 12.237935 0.000000 2355.955134 2368.193069 :RTO003: 3 15.205173 0.000000 304.046918 319.252091 :RTO004: 4 321.399034 0.000000 350518.774659 350840.173693 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8690201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9036346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001734 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003502 :DIS : CHARGE DISTANCE ( 0.0024661 for atom 1 spin 1) 0.0010382 :BIG check (qbig,qrms,qtot) 0.822D-03 0.974D-03 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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73938 DISTAN 0.198D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.912D-02 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.886D+00 :INFO : Block 4 0.228D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9608 Expected 1.0000 Next 0.9920 All 0.9744 :INFO : Bounds 0.257D-01 0.200D+00 0.101D+00 0.257D-01 :DIRM : MEMORY 1/8 RESCALE 3.285 RED 0.961 PRED 1.000 NEXT 0.992 :INFO : DMIXM and Projections 0.257D-01 0.992D+00 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.180D-03 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.629D-03 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023997 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189157 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.574 0.000 0.000 43.574 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.411 0.000 0.000 128.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.574 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.574000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.411000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51696E+00 :EFG001: EFG = 1.45883 *10**21 V / m**2 V20 TOT/SRF= 1.26338 -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 -0.72941 0.00000 0.00000 -0.72941 0.00000 0.00000 0.00000 -0.72941 0.00000 0.00000 -0.72941 0.00000 0.00000 0.00000 1.45883 0.00000 0.00000 1.45883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.52774 *10**21 V / m**2 V20 TOT/SRF= -0.45704 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26387 0.00000 0.00000 0.26387 0.00000 0.00000 0.00000 0.26387 0.00000 0.00000 0.26387 0.00000 0.00000 0.00000 -0.52774 0.00000 0.00000 -0.52774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22943 *10**21 V / m**2 V20 TOT/SRF= 1.06472 -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 -0.61472 0.00000 0.00000 -0.61472 0.00000 0.00000 0.00000 -0.61472 0.00000 0.00000 -0.61472 0.00000 0.00000 0.00000 1.22943 0.00000 0.00000 1.22943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98402 *10**21 V / m**2 V20 TOT/SRF= 0.85219 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49201 0.00000 0.00000 -0.49201 0.00000 0.00000 0.00000 -0.49201 0.00000 0.00000 -0.49201 0.00000 0.00000 0.00000 0.98402 0.00000 0.00000 0.98402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.813 0.000 0.000 444.813 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 922.551 0.000 0.000 922.551 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841113E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841113E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749626E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127396E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127396E-02 :DEN : DENSITY INTEGRALS = -15949.618262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20938 -0.39492 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170280 -3.3170280 -3.3119223 -3.3119223 -3.3022182 :EIG00006: -3.3010693 -1.6921286 -1.6746832 -0.7685225 -0.6609586 :EIG00011: -0.5038371 -0.5038371 -0.4789958 -0.4688063 -0.4688063 :EIG00016: -0.3802642 -0.2201648 -0.1127351 0.2688489 0.3089708 :EIG00021: 0.3139836 0.3300711 0.3300711 0.3445855 0.3445855 :EIG00026: 0.3574754 0.4023160 0.4070303 0.4070303 0.4516466 :EIG00031: 0.4516466 0.5190773 0.5519139 0.5821714 0.5868082 :EIG00036: 0.5868082 0.6065590 0.7365479 0.7878561 0.8012246 :EIG00041: 0.8012246 0.8121160 0.8758900 0.8794403 0.8886261 :EIG00046: 0.8886261 0.8982381 0.8982381 0.8999929 0.9016938 :EIG00051: 0.9100569 0.9100569 0.9148207 0.9187836 0.9233473 :EIG00056: 0.9233473 0.9544257 0.9732187 0.9994948 1.0321690 :EIG00061: 1.0550982 1.0894488 1.1238012 1.1238012 1.1243317 :EIG00066: 1.1297752 1.1297752 1.2247224 1.2978007 1.2978007 :EIG00071: 1.3100844 1.3894662 1.4506518 1.4506518 1.4804998 :EIG00076: 1.5034763 1.5181948 1.5726438 1.6783110 1.6783110 :EIG00081: 1.7023562 1.7505155 1.7505155 1.9064768 1.9473719 :EIG00086: 1.9473719 1.9628327 1.9911371 1.9911371 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449710 2.00000000 :BAN00029: 29 0.402340 0.452492 2.00000000 :BAN00030: 30 0.424962 0.463658 2.00000000 :BAN00031: 31 0.451647 0.479585 2.00000000 :BAN00032: 32 0.466173 0.525043 2.00000000 :BAN00033: 33 0.492450 0.551914 2.00000000 :BAN00034: 34 0.494811 0.587208 1.99763124 :BAN00035: 35 0.522998 0.587208 1.99487369 :BAN00036: 36 0.531964 0.600279 1.77843072 :BAN00037: 37 0.551595 0.708630 0.12198932 :BAN00038: 38 0.553270 0.738224 0.10707503 :BAN00039: 39 0.629274 0.789116 0.00000000 :BAN00040: 40 0.629695 0.801225 0.00000000 :BAN00041: 41 0.792150 0.876198 0.00000000 :BAN00042: 42 0.812116 0.877508 0.00000000 :BAN00043: 43 0.856335 0.883553 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3750 6.1151 0.0246 2.0958 4.2792 0.0000 1.2514 1.3101 1.0697 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2538 0.4006 0.3159 0.4110 6.0252 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.465368 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6843 0.0992 0.0103 0.5631 1.1212 0.0000 0.0167 0.0237 0.0226 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4332 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4120 1.6667 0.4116 0.0978 0.5006 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.451404 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 1.4800 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3253 0.0162 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.298370 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446541 :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 0.3809 0.1628 1.6676 3.3364 0.0000 0.0456 0.0478 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 -1.6658 4.7159 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3491 0.3605 0.3461 0.1566 0.3746 :VZZ004: EFG INSIDE SPHERE 4 = 1.039238 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.374907791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212280370 Ry :2S 001: 2S -59.139571461 Ry :2PP001: 2P* -50.841575255 Ry :2P 001: 2P -49.924168532 Ry :3S 001: 3S -5.803680654 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.922 0.000 0.000 -400.922 :1S 002: 1S -152.082956550 Ry :2S 002: 2S -11.711663472 Ry :2PP002: 2P* -8.117076465 Ry :2P 002: 2P -8.049758728 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508410800 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.409 0.000 0.000 -794.409 :1S 004: 1S -2844.632565616 Ry :2S 004: 2S -451.616768104 Ry :2PP004: 2P* -425.831067709 Ry :2P 004: 2P -395.465717933 Ry :3S 004: 3S -95.621691442 Ry :3PP004: 3P* -84.755727806 Ry :3P 004: 3P -78.837247411 Ry :3DD004: 3D* -59.815396388 Ry :3D 004: 3D -58.549239341 Ry :4S 004: 4S -18.327843048 Ry :4PP004: 4P* -14.331053990 Ry :4P 004: 4P -13.073316596 Ry :4DD004: 4D* -6.524975432 Ry :4D 004: 4D -6.306872615 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178775 0.000000 14883.140571 14889.319347 :RTO002: 2 12.237866 0.000000 2355.954978 2368.192845 :RTO003: 3 15.205122 0.000000 304.046920 319.252043 :RTO004: 4 321.398121 0.000000 350518.774255 350840.172376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7178211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8695708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9035068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189975 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023997 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189157 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002702 :DIS : CHARGE DISTANCE ( 0.0022907 for atom 1 spin 1) 0.0009237 :BIG check (qbig,qrms,qtot) 0.764D-03 0.889D-03 0.924D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73940 DISTAN 0.179D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.884D-02 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.900D+00 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.9368 Expected 0.9920 Next 0.3664 All 0.9640 :INFO : Bounds 0.266D-01 0.200D+00 0.273D+00 0.266D-01 :DIRM : MEMORY 2/8 RESCALE 3.332 RED 0.937 PRED 0.992 NEXT 0.366 :INFO : DMIXM and Projections 0.266D-01 0.366D+00 :DIRP : |BROYD|= 0.266D-02 |PRATT|= 0.171D-03 ANGLE= 2.4 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.630D-03 ANGLE= 5.5 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189277 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.891 0.000 0.000 43.891 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 43.891 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 43.891000000 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 -------- --------- :ITE168:168. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51633E+00 :EFG001: EFG = 1.40942 *10**21 V / m**2 V20 TOT/SRF= 1.22059 -0.07533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70471 0.00000 0.00000 -0.70471 0.00000 0.00000 0.00000 -0.70471 0.00000 0.00000 -0.70471 0.00000 0.00000 0.00000 1.40942 0.00000 0.00000 1.40942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33801E+00 :EFG002: EFG = -0.53338 *10**21 V / m**2 V20 TOT/SRF= -0.46192 -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 0.26669 0.00000 0.00000 0.26669 0.00000 0.00000 0.00000 0.26669 0.00000 0.00000 0.26669 0.00000 0.00000 0.00000 -0.53338 0.00000 0.00000 -0.53338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66586E+00 :EFG003: EFG = 1.22616 *10**21 V / m**2 V20 TOT/SRF= 1.06189 -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 -0.61308 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 = 0.10385E+00 :EFG004: EFG = 1.01037 *10**21 V / m**2 V20 TOT/SRF= 0.87500 0.00500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50518 0.00000 0.00000 -0.50518 0.00000 0.00000 0.00000 -0.50518 0.00000 0.00000 -0.50518 0.00000 0.00000 0.00000 1.01037 0.00000 0.00000 1.01037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 913.797 0.000 0.000 913.797 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4642549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4642549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2836493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2836493E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749288E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749288E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126855E-02 :DEN : DENSITY INTEGRALS = -15949.664548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22476 -0.39561 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61792 0.22476 -0.84268 v5,v5c,v5x -1.20998 -0.39561 -0.81438 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00363 -0.64516 v5,v5c,v5x 0.35847 1.00363 -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)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171728 -3.3171728 -3.3120651 -3.3120651 -3.3022383 :EIG00006: -3.3010888 -1.6918437 -1.6744034 -0.7682209 -0.6606188 :EIG00011: -0.5035451 -0.5035451 -0.4787654 -0.4685219 -0.4685219 :EIG00016: -0.3800562 -0.2204135 -0.1129225 0.2689181 0.3088642 :EIG00021: 0.3143044 0.3303301 0.3303301 0.3443916 0.3443916 :EIG00026: 0.3574731 0.4019949 0.4068180 0.4068180 0.4519483 :EIG00031: 0.4519483 0.5189505 0.5516650 0.5821392 0.5866192 :EIG00036: 0.5866192 0.6063400 0.7365966 0.7879348 0.8011734 :EIG00041: 0.8011734 0.8122656 0.8756936 0.8797753 0.8889416 :EIG00046: 0.8889416 0.8985012 0.8985012 0.9002802 0.9019318 :EIG00051: 0.9103378 0.9103378 0.9147813 0.9190825 0.9236661 :EIG00056: 0.9236661 0.9546796 0.9734071 0.9997198 1.0323119 :EIG00061: 1.0553719 1.0894408 1.1238041 1.1238041 1.1244882 :EIG00066: 1.1298456 1.1298456 1.2248091 1.2978861 1.2978861 :EIG00071: 1.3101839 1.3894429 1.4506541 1.4506541 1.4803197 :EIG00076: 1.5032894 1.5181506 1.5727920 1.6782415 1.6782415 :EIG00081: 1.7021383 1.7506631 1.7506631 1.9064682 1.9474371 :EIG00086: 1.9474371 1.9628007 1.9910733 1.9910733 ******************************************************** :KPT : NUMBER 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 0.449526 2.00000000 :BAN00029: 29 0.402019 0.452661 2.00000000 :BAN00030: 30 0.424990 0.463930 2.00000000 :BAN00031: 31 0.451948 0.479345 2.00000000 :BAN00032: 32 0.465997 0.524919 2.00000000 :BAN00033: 33 0.492392 0.551665 2.00000000 :BAN00034: 34 0.494616 0.587022 1.99784362 :BAN00035: 35 0.522799 0.587022 1.99545206 :BAN00036: 36 0.531853 0.600270 1.77712550 :BAN00037: 37 0.551425 0.708585 0.12227365 :BAN00038: 38 0.553105 0.738253 0.10730517 :BAN00039: 39 0.629090 0.789111 0.00000000 :BAN00040: 40 0.629511 0.801173 0.00000000 :BAN00041: 41 0.792125 0.876514 0.00000000 :BAN00042: 42 0.812266 0.877777 0.00000000 :BAN00043: 43 0.856526 0.883798 0.00000000 Energy to separate low and high energystates: 0.16542 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08485 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1155 0.0246 2.0958 4.2794 0.0000 1.2510 1.3103 1.0699 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1872 6.0591 -3.2693 0.0900 -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: 0.2538 0.4006 0.3161 0.4110 6.0255 0.5064 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.489864 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6841 0.0992 0.0103 0.5630 1.1211 0.0000 0.0167 0.0237 0.0227 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: 1.0285 -0.1475 0.0177 -0.3363 0.0014 -1.4327 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6664 0.4117 0.0978 0.5005 0.0098 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.445478 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418739 :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 3.0129 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: 1.8551 -0.6653 0.1815 -0.5476 0.0310 -0.6231 0.0092 -0.6567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3113 0.3253 0.0161 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.300247 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446237 :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 1.6676 3.3364 0.0000 0.0455 0.0478 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 -1.6655 4.7158 -0.4833 0.0204 -0.5304 0.0062 -0.5549 Q-s-hi E-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 0.3492 0.3605 0.3461 0.1565 0.3744 :VZZ004: EFG INSIDE SPHERE 4 = 1.048827 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372464684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211738140 Ry :2S 001: 2S -59.139120537 Ry :2PP001: 2P* -50.841104150 Ry :2P 001: 2P -49.923699371 Ry :3S 001: 3S -5.803751836 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.392 0.000 0.000 -404.392 :1S 002: 1S -152.082766951 Ry :2S 002: 2S -11.711577989 Ry :2PP002: 2P* -8.116982557 Ry :2P 002: 2P -8.049665314 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508120999 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.925 0.000 0.000 -786.925 :1S 004: 1S -2844.632220981 Ry :2S 004: 2S -451.616422865 Ry :2PP004: 2P* -425.830722544 Ry :2P 004: 2P -395.465372740 Ry :3S 004: 3S -95.621347726 Ry :3PP004: 3P* -84.755383974 Ry :3P 004: 3P -78.836903811 Ry :3DD004: 3D* -59.815052325 Ry :3D 004: 3D -58.548895338 Ry :4S 004: 4S -18.327513105 Ry :4PP004: 4P* -14.330725118 Ry :4P 004: 4P -13.072989047 Ry :4DD004: 4D* -6.524651015 Ry :4D 004: 4D -6.306548680 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181187 0.000000 14883.130384 14889.311572 :RTO002: 2 12.237320 0.000000 2355.953926 2368.191246 :RTO003: 3 15.205102 0.000000 304.046991 319.252093 :RTO004: 4 321.394144 0.000000 350518.772665 350840.166810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7178879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187385 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189277 :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 = 0.0003412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001768 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001115 :DIS : CHARGE DISTANCE ( 0.0004786 for atom 2 spin 1) 0.0002770 :BIG check (qbig,qrms,qtot) 0.160D-03 0.221D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73954 DISTAN 0.885D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.601D+00 :INFO : Block 3 0.893D+00 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.4246 Expected 0.3664 Next 0.9194 All 0.3533 :INFO : Bounds 0.532D-01 0.200D+00 0.109D+00 0.532D-01 :DIRM : MEMORY 3/8 RESCALE 3.189 RED 0.425 PRED 0.366 NEXT 0.919 :INFO : DMIXM and Projections 0.532D-01 0.919D+00 :DIRP : |BROYD|= 0.552D-03 |PRATT|= 0.162D-03 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.444D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029397 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.708 0.000 0.000 45.708 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.872 0.000 0.000 126.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.708 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.872 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.708000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.872000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51627E+00 :EFG001: EFG = 1.39924 *10**21 V / m**2 V20 TOT/SRF= 1.21178 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69962 0.00000 0.00000 -0.69962 0.00000 0.00000 0.00000 -0.69962 0.00000 0.00000 -0.69962 0.00000 0.00000 0.00000 1.39924 0.00000 0.00000 1.39924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33801E+00 :EFG002: EFG = -0.53437 *10**21 V / m**2 V20 TOT/SRF= -0.46278 -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 0.26718 0.00000 0.00000 0.26718 0.00000 0.00000 0.00000 0.26718 0.00000 0.00000 0.26718 0.00000 0.00000 0.00000 -0.53437 0.00000 0.00000 -0.53437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66588E+00 :EFG003: EFG = 1.22546 *10**21 V / m**2 V20 TOT/SRF= 1.06128 -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 -0.61273 0.00000 0.00000 -0.61273 0.00000 0.00000 0.00000 -0.61273 0.00000 0.00000 -0.61273 0.00000 0.00000 0.00000 1.22546 0.00000 0.00000 1.22546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10387E+00 :EFG004: EFG = 1.01715 *10**21 V / m**2 V20 TOT/SRF= 0.88087 0.00501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50857 0.00000 0.00000 -0.50857 0.00000 0.00000 0.00000 -0.50857 0.00000 0.00000 -0.50857 0.00000 0.00000 0.00000 1.01715 0.00000 0.00000 1.01715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.588 0.000 0.000 450.588 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.443 0.000 0.000 913.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4643794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4643794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126725E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126725E-02 :DEN : DENSITY INTEGRALS = -15949.671113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22478 -0.39567 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61790 0.22478 -0.84268 v5,v5c,v5x -1.21003 -0.39567 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00362 -0.64516 v5,v5c,v5x 0.35846 1.00362 -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)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171500 -3.3171500 -3.3120419 -3.3120419 -3.3021950 :EIG00006: -3.3010454 -1.6918235 -1.6743831 -0.7682110 -0.6606120 :EIG00011: -0.5035250 -0.5035250 -0.4787490 -0.4685016 -0.4685016 :EIG00016: -0.3800453 -0.2204242 -0.1129214 0.2689232 0.3088725 :EIG00021: 0.3143153 0.3303380 0.3303380 0.3443943 0.3443943 :EIG00026: 0.3574740 0.4019884 0.4068138 0.4068138 0.4519564 :EIG00031: 0.4519564 0.5189678 0.5516703 0.5821617 0.5866286 :EIG00036: 0.5866286 0.6063509 0.7366061 0.7879495 0.8011932 :EIG00041: 0.8011932 0.8122785 0.8756968 0.8797977 0.8889643 :EIG00046: 0.8889643 0.8985206 0.8985206 0.9003018 0.9019515 :EIG00051: 0.9103583 0.9103583 0.9147825 0.9191046 0.9236892 :EIG00056: 0.9236892 0.9546992 0.9734220 0.9997380 1.0323230 :EIG00061: 1.0553920 1.0894415 1.1238067 1.1238067 1.1245033 :EIG00066: 1.1298493 1.1298493 1.2248199 1.2978959 1.2978959 :EIG00071: 1.3101900 1.3894455 1.4506588 1.4506588 1.4803193 :EIG00076: 1.5032824 1.5181582 1.5728059 1.6782391 1.6782391 :EIG00081: 1.7021260 1.7506752 1.7506752 1.9064715 1.9474478 :EIG00086: 1.9474478 1.9627991 1.9910717 1.9910717 ******************************************************** :KPT : NUMBER 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 0.449520 2.00000000 :BAN00029: 29 0.402012 0.452666 2.00000000 :BAN00030: 30 0.424996 0.463937 2.00000000 :BAN00031: 31 0.451956 0.479349 2.00000000 :BAN00032: 32 0.466006 0.524937 2.00000000 :BAN00033: 33 0.492408 0.551670 2.00000000 :BAN00034: 34 0.494625 0.587031 1.99785915 :BAN00035: 35 0.522809 0.587031 1.99549477 :BAN00036: 36 0.531871 0.600291 1.77696876 :BAN00037: 37 0.551428 0.708601 0.12232357 :BAN00038: 38 0.553111 0.738263 0.10735375 :BAN00039: 39 0.629104 0.789128 0.00000000 :BAN00040: 40 0.629525 0.801193 0.00000000 :BAN00041: 41 0.792145 0.876536 0.00000000 :BAN00042: 42 0.812279 0.877798 0.00000000 :BAN00043: 43 0.856544 0.883818 0.00000000 Energy to separate low and high energystates: 0.16540 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08487 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1153 0.0246 2.0958 4.2794 0.0000 1.2509 1.3103 1.0698 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1872 6.0591 -3.2693 0.0900 -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: 0.2538 0.4006 0.3161 0.4110 6.0254 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.495710 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6841 0.0993 0.0103 0.5629 1.1211 0.0000 0.0167 0.0237 0.0227 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: 1.0285 -0.1475 0.0177 -0.3362 0.0014 -1.4326 0.0004 -1.9345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.4120 1.6664 0.4117 0.0979 0.5005 0.0098 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.444788 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418776 :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 -0.6653 0.1815 -0.5476 0.0310 -0.6231 0.0092 -0.6567 Q-s-hi E-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 4.3114 0.3253 0.0161 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.300341 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446220 :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 1.6676 3.3364 0.0000 0.0455 0.0478 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 -1.6655 4.7158 -0.4832 0.0204 -0.5304 0.0062 -0.5549 Q-s-hi E-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 0.3492 0.3604 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.049963 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.371585629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211614055 Ry :2S 001: 2S -59.139003990 Ry :2PP001: 2P* -50.840985272 Ry :2P 001: 2P -49.923580725 Ry :3S 001: 3S -5.803716754 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.664 0.000 0.000 -404.664 :1S 002: 1S -152.082691697 Ry :2S 002: 2S -11.711520696 Ry :2PP002: 2P* -8.116923824 Ry :2P 002: 2P -8.049606671 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508136148 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.587 0.000 0.000 -786.587 :1S 004: 1S -2844.632201532 Ry :2S 004: 2S -451.616402313 Ry :2PP004: 2P* -425.830702203 Ry :2P 004: 2P -395.465352324 Ry :3S 004: 3S -95.621325698 Ry :3PP004: 3P* -84.755362019 Ry :3P 004: 3P -78.836881790 Ry :3DD004: 3D* -59.815030477 Ry :3D 004: 3D -58.548873466 Ry :4S 004: 4S -18.327490390 Ry :4PP004: 4P* -14.330702438 Ry :4P 004: 4P -13.072966394 Ry :4DD004: 4D* -6.524628465 Ry :4D 004: 4D -6.306526142 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181491 0.000000 14883.128859 14889.310350 :RTO002: 2 12.237077 0.000000 2355.953737 2368.190813 :RTO003: 3 15.205180 0.000000 304.047015 319.252194 :RTO004: 4 321.393776 0.000000 350518.772835 350840.166610 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187759 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029397 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001166 :DIS : CHARGE DISTANCE ( 0.0003758 for atom 2 spin 1) 0.0002203 :BIG check (qbig,qrms,qtot) 0.125D-03 0.173D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73955 DISTAN 0.755D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.260D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.895D+00 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8576 Expected 0.9194 Next 0.5915 All 0.8612 :INFO : Bounds 0.618D-01 0.200D+00 0.169D+00 0.618D-01 :DIRM : MEMORY 4/8 RESCALE 3.116 RED 0.858 PRED 0.919 NEXT 0.592 :INFO : DMIXM and Projections 0.618D-01 0.592D+00 :DIRP : |BROYD|= 0.992D-03 |PRATT|= 0.157D-03 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.273D-02 |PRATT|= 0.442D-03 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188806 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.924 0.000 0.000 45.924 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.856 0.000 0.000 126.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.924 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.856000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51638E+00 :EFG001: EFG = 1.38663 *10**21 V / m**2 V20 TOT/SRF= 1.20086 -0.07525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69332 0.00000 0.00000 -0.69332 0.00000 0.00000 0.00000 -0.69332 0.00000 0.00000 -0.69332 0.00000 0.00000 0.00000 1.38663 0.00000 0.00000 1.38663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53507 *10**21 V / m**2 V20 TOT/SRF= -0.46339 -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 0.26754 0.00000 0.00000 0.26754 0.00000 0.00000 0.00000 0.26754 0.00000 0.00000 0.26754 0.00000 0.00000 0.00000 -0.53507 0.00000 0.00000 -0.53507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22437 *10**21 V / m**2 V20 TOT/SRF= 1.06034 -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 1.22437 0.00000 0.00000 1.22437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.03191 *10**21 V / m**2 V20 TOT/SRF= 0.89366 0.00496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51595 0.00000 0.00000 -0.51595 0.00000 0.00000 0.00000 -0.51595 0.00000 0.00000 -0.51595 0.00000 0.00000 0.00000 1.03191 0.00000 0.00000 1.03191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.231 0.000 0.000 449.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.411 0.000 0.000 917.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748978E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126520E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126520E-02 :DEN : DENSITY INTEGRALS = -15949.662844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22462 -0.39554 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61806 0.22462 -0.84268 v5,v5c,v5x -1.20991 -0.39554 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64516 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171011 -3.3171011 -3.3119934 -3.3119934 -3.3021416 :EIG00006: -3.3009920 -1.6919063 -1.6744624 -0.7683382 -0.6607718 :EIG00011: -0.5036124 -0.5036124 -0.4788142 -0.4685833 -0.4685833 :EIG00016: -0.3801175 -0.2203198 -0.1128064 0.2688943 0.3089433 :EIG00021: 0.3141808 0.3302257 0.3302257 0.3444713 0.3444713 :EIG00026: 0.3574606 0.4020669 0.4068970 0.4068970 0.4518170 :EIG00031: 0.4518170 0.5190244 0.5517316 0.5822047 0.5866967 :EIG00036: 0.5866967 0.6064102 0.7366137 0.7879419 0.8012556 :EIG00041: 0.8012556 0.8122437 0.8757687 0.8796931 0.8888717 :EIG00046: 0.8888717 0.8984475 0.8984475 0.9002227 0.9018935 :EIG00051: 0.9102782 0.9102782 0.9148102 0.9190199 0.9235949 :EIG00056: 0.9235949 0.9546316 0.9733647 0.9996807 1.0322815 :EIG00061: 1.0553151 1.0894373 1.1238152 1.1238152 1.1244741 :EIG00066: 1.1298254 1.1298254 1.2248075 1.2978850 1.2978850 :EIG00071: 1.3101538 1.3894687 1.4506769 1.4506769 1.4804003 :EIG00076: 1.5033672 1.5182099 1.5727792 1.6782574 1.6782574 :EIG00081: 1.7022014 1.7506372 1.7506372 1.9064797 1.9474512 :EIG00086: 1.9474512 1.9628115 1.9911002 1.9911002 ******************************************************** :KPT : NUMBER 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 0.449569 2.00000000 :BAN00029: 29 0.402091 0.452581 2.00000000 :BAN00030: 30 0.424941 0.463809 2.00000000 :BAN00031: 31 0.451817 0.479416 2.00000000 :BAN00032: 32 0.466068 0.524992 2.00000000 :BAN00033: 33 0.492453 0.551732 2.00000000 :BAN00034: 34 0.494685 0.587097 1.99782717 :BAN00035: 35 0.522871 0.587097 1.99540463 :BAN00036: 36 0.531924 0.600327 1.77711008 :BAN00037: 37 0.551482 0.708643 0.12231031 :BAN00038: 38 0.553166 0.738277 0.10734781 :BAN00039: 39 0.629168 0.789166 0.00000000 :BAN00040: 40 0.629589 0.801256 0.00000000 :BAN00041: 41 0.792199 0.876440 0.00000000 :BAN00042: 42 0.812244 0.877722 0.00000000 :BAN00043: 43 0.856496 0.883754 0.00000000 Energy to separate low and high energystates: 0.16550 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1154 0.0246 2.0958 4.2794 0.0000 1.2509 1.3104 1.0699 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2538 0.4006 0.3161 0.4110 6.0254 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.499680 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6839 0.0992 0.0103 0.5629 1.1210 0.0000 0.0167 0.0237 0.0226 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: 1.0285 -0.1474 0.0177 -0.3363 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6662 0.4116 0.0978 0.5005 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.444596 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419018 :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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-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 0.3253 0.0162 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.299632 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446273 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 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 -1.6656 4.7158 -0.4833 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-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 0.3491 0.3604 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.049502 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372227608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211689629 Ry :2S 001: 2S -59.139028796 Ry :2PP001: 2P* -50.841017411 Ry :2P 001: 2P -49.923612204 Ry :3S 001: 3S -5.803669433 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.508 0.000 0.000 -403.508 :1S 002: 1S -152.082483995 Ry :2S 002: 2S -11.711321156 Ry :2PP002: 2P* -8.116723694 Ry :2P 002: 2P -8.049406607 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508340373 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.811 0.000 0.000 -789.811 :1S 004: 1S -2844.632329068 Ry :2S 004: 2S -451.616525081 Ry :2PP004: 2P* -425.830825909 Ry :2P 004: 2P -395.465475692 Ry :3S 004: 3S -95.621440514 Ry :3PP004: 3P* -84.755477258 Ry :3P 004: 3P -78.836996557 Ry :3DD004: 3D* -59.815146372 Ry :3D 004: 3D -58.548989205 Ry :4S 004: 4S -18.327592519 Ry :4PP004: 4P* -14.330804002 Ry :4P 004: 4P -13.073067174 Ry :4DD004: 4D* -6.524727583 Ry :4D 004: 4D -6.306624988 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181368 0.000000 14883.130825 14889.312193 :RTO002: 2 12.236251 0.000000 2355.953609 2368.189860 :RTO003: 3 15.205442 0.000000 304.047054 319.252496 :RTO004: 4 321.394438 0.000000 350518.774739 350840.169176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9030949 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188806 :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 = 0.0001614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000363 :DIS : CHARGE DISTANCE ( 0.0001614 for atom 1 spin 1) 0.0000907 :BIG check (qbig,qrms,qtot) 0.538D-04 0.749D-04 0.907D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73948 DISTAN 0.387D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.140D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.178D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.933D+00 :INFO : Block 4 0.144D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5256 Expected 0.5915 Next 0.8976 All 0.5355 :INFO : Bounds 0.115D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 5/8 RESCALE 3.085 RED 0.526 PRED 0.592 NEXT 0.898 :INFO : DMIXM and Projections 0.111D+00 0.898D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.143D-03 ANGLE= 15.1 DEGREES :DIRB : |BROYD|= 0.988D-03 |PRATT|= 0.426D-03 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188976 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.723 0.000 0.000 45.723 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 45.723 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 45.723000000 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 -------- --------- :ITE171:171. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.38277 *10**21 V / m**2 V20 TOT/SRF= 1.19751 -0.07521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69138 0.00000 0.00000 -0.69138 0.00000 0.00000 0.00000 -0.69138 0.00000 0.00000 -0.69138 0.00000 0.00000 0.00000 1.38277 0.00000 0.00000 1.38277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.53518 *10**21 V / m**2 V20 TOT/SRF= -0.46348 -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 0.26759 0.00000 0.00000 0.26759 0.00000 0.00000 0.00000 0.26759 0.00000 0.00000 0.26759 0.00000 0.00000 0.00000 -0.53518 0.00000 0.00000 -0.53518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66573E+00 :EFG003: EFG = 1.22389 *10**21 V / m**2 V20 TOT/SRF= 1.05992 -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 1.22389 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 = 0.10379E+00 :EFG004: EFG = 1.03804 *10**21 V / m**2 V20 TOT/SRF= 0.89897 0.00494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51902 0.00000 0.00000 -0.51902 0.00000 0.00000 0.00000 -0.51902 0.00000 0.00000 -0.51902 0.00000 0.00000 0.00000 1.03804 0.00000 0.00000 1.03804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.776 0.000 0.000 448.776 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.652 0.000 0.000 917.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832468E-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 0.4126480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126480E-02 :DEN : DENSITY INTEGRALS = -15949.660766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22461 -0.39551 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61807 0.22461 -0.84268 v5,v5c,v5x -1.20988 -0.39551 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64516 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170955 -3.3170955 -3.3119878 -3.3119878 -3.3021373 :EIG00006: -3.3009877 -1.6919198 -1.6744759 -0.7683432 -0.6607747 :EIG00011: -0.5036260 -0.5036260 -0.4788241 -0.4685968 -0.4685968 :EIG00016: -0.3801231 -0.2203036 -0.1127922 0.2688960 0.3089504 :EIG00021: 0.3141753 0.3302216 0.3302216 0.3444815 0.3444815 :EIG00026: 0.3574650 0.4020800 0.4069096 0.4069096 0.4518134 :EIG00031: 0.4518134 0.5190300 0.5517401 0.5822065 0.5867059 :EIG00036: 0.5867059 0.6064190 0.7366150 0.7879382 0.8012609 :EIG00041: 0.8012609 0.8122364 0.8757803 0.8796756 0.8888547 :EIG00046: 0.8888547 0.8984342 0.8984342 0.9002074 0.9018817 :EIG00051: 0.9102636 0.9102636 0.9148160 0.9190050 0.9235778 :EIG00056: 0.9235778 0.9546198 0.9733543 0.9996708 1.0322746 :EIG00061: 1.0553018 1.0894374 1.1238162 1.1238162 1.1244707 :EIG00066: 1.1298239 1.1298239 1.2248076 1.2978845 1.2978845 :EIG00071: 1.3101518 1.3894721 1.4506784 1.4506784 1.4804107 :EIG00076: 1.5033777 1.5182149 1.5727750 1.6782611 1.6782611 :EIG00081: 1.7022158 1.7506341 1.7506341 1.9064788 1.9474512 :EIG00086: 1.9474512 1.9628162 1.9911048 1.9911048 ******************************************************** :KPT : NUMBER 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 0.449580 2.00000000 :BAN00029: 29 0.402104 0.452582 2.00000000 :BAN00030: 30 0.424943 0.463806 2.00000000 :BAN00031: 31 0.451813 0.479426 2.00000000 :BAN00032: 32 0.466076 0.524997 2.00000000 :BAN00033: 33 0.492457 0.551740 2.00000000 :BAN00034: 34 0.494693 0.587106 1.99781782 :BAN00035: 35 0.522879 0.587106 1.99537892 :BAN00036: 36 0.531930 0.600329 1.77716240 :BAN00037: 37 0.551489 0.708647 0.12230093 :BAN00038: 38 0.553173 0.738279 0.10733993 :BAN00039: 39 0.629176 0.789168 0.00000000 :BAN00040: 40 0.629598 0.801261 0.00000000 :BAN00041: 41 0.792202 0.876423 0.00000000 :BAN00042: 42 0.812236 0.877708 0.00000000 :BAN00043: 43 0.856486 0.883742 0.00000000 Energy to separate low and high energystates: 0.16552 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1154 0.0246 2.0958 4.2794 0.0000 1.2509 1.3104 1.0699 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2538 0.4006 0.3161 0.4110 6.0254 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.499802 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6839 0.0992 0.0103 0.5629 1.1210 0.0000 0.0167 0.0237 0.0226 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: 1.0285 -0.1474 0.0177 -0.3363 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6662 0.4116 0.0978 0.5005 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.444723 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-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 4.3115 0.3253 0.0162 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.299620 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: 1.8918 5.0040 0.3808 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-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 0.3491 0.3604 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.049163 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372135845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211732094 Ry :2S 001: 2S -59.139050474 Ry :2PP001: 2P* -50.841042055 Ry :2P 001: 2P -49.923636582 Ry :3S 001: 3S -5.803664963 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.101 0.000 0.000 -403.101 :1S 002: 1S -152.082476360 Ry :2S 002: 2S -11.711303386 Ry :2PP002: 2P* -8.116706785 Ry :2P 002: 2P -8.049389664 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508324793 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.960 0.000 0.000 -789.960 :1S 004: 1S -2844.632354590 Ry :2S 004: 2S -451.616549553 Ry :2PP004: 2P* -425.830850582 Ry :2P 004: 2P -395.465500293 Ry :3S 004: 3S -95.621463242 Ry :3PP004: 3P* -84.755500081 Ry :3P 004: 3P -78.837019271 Ry :3DD004: 3D* -59.815169340 Ry :3D 004: 3D -58.549012139 Ry :4S 004: 4S -18.327612079 Ry :4PP004: 4P* -14.330823409 Ry :4P 004: 4P -13.073086376 Ry :4DD004: 4D* -6.524746334 Ry :4D 004: 4D -6.306643667 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181327 0.000000 14883.131529 14889.312856 :RTO002: 2 12.236165 0.000000 2355.953687 2368.189852 :RTO003: 3 15.205371 0.000000 304.047034 319.252405 :RTO004: 4 321.394913 0.000000 350518.775195 350840.170107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9030738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189909 :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= 12.7286764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188976 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000800 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0001219 for atom 1 spin 1) 0.0000690 :BIG check (qbig,qrms,qtot) 0.406D-04 0.558D-04 0.690D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73952 DISTAN 0.276D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.988D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.176D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.951D+00 :INFO : Block 4 0.135D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.7096 Expected 0.8976 Next 0.4872 All 0.7070 :INFO : Bounds 0.158D+00 0.200D+00 0.205D+00 0.158D+00 :DIRM : MEMORY 6/8 RESCALE 3.060 RED 0.710 PRED 0.898 NEXT 0.487 :INFO : DMIXM and Projections 0.158D+00 0.487D+00 :DIRP : |BROYD|= 0.656D-03 |PRATT|= 0.143D-03 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.426D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031612 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189327 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.675 0.000 0.000 45.675 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.692 0.000 0.000 127.692 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.675 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.692000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.37644 *10**21 V / m**2 V20 TOT/SRF= 1.19203 -0.07516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68822 0.00000 0.00000 -0.68822 0.00000 0.00000 0.00000 -0.68822 0.00000 0.00000 -0.68822 0.00000 0.00000 0.00000 1.37644 0.00000 0.00000 1.37644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.53530 *10**21 V / m**2 V20 TOT/SRF= -0.46359 -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 0.26765 0.00000 0.00000 0.26765 0.00000 0.00000 0.00000 0.26765 0.00000 0.00000 0.26765 0.00000 0.00000 0.00000 -0.53530 0.00000 0.00000 -0.53530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66574E+00 :EFG003: EFG = 1.22296 *10**21 V / m**2 V20 TOT/SRF= 1.05911 -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 -0.61148 0.00000 0.00000 -0.61148 0.00000 0.00000 0.00000 -0.61148 0.00000 0.00000 -0.61148 0.00000 0.00000 0.00000 1.22296 0.00000 0.00000 1.22296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10379E+00 :EFG004: EFG = 1.04984 *10**21 V / m**2 V20 TOT/SRF= 0.90919 0.00492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52492 0.00000 0.00000 -0.52492 0.00000 0.00000 0.00000 -0.52492 0.00000 0.00000 -0.52492 0.00000 0.00000 0.00000 1.04984 0.00000 0.00000 1.04984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.134 0.000 0.000 448.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.035 0.000 0.000 917.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748950E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748950E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126383E-02 :DEN : DENSITY INTEGRALS = -15949.658422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22462 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61806 0.22462 -0.84268 v5,v5c,v5x -1.20986 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64516 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171084 -3.3171084 -3.3120009 -3.3120009 -3.3021542 :EIG00006: -3.3010047 -1.6919208 -1.6744773 -0.7683256 -0.6607489 :EIG00011: -0.5036271 -0.5036271 -0.4788226 -0.4685989 -0.4685989 :EIG00016: -0.3801152 -0.2202988 -0.1127947 0.2689028 0.3089436 :EIG00021: 0.3141926 0.3302369 0.3302369 0.3444768 0.3444768 :EIG00026: 0.3574724 0.4020786 0.4069095 0.4069095 0.4518338 :EIG00031: 0.4518338 0.5190185 0.5517311 0.5821927 0.5866993 :EIG00036: 0.5866993 0.6064115 0.7366144 0.7879328 0.8012505 :EIG00041: 0.8012505 0.8122337 0.8757804 0.8796730 0.8888503 :EIG00046: 0.8888503 0.8984327 0.8984327 0.9002036 0.9018782 :EIG00051: 0.9102615 0.9102615 0.9148226 0.9190021 0.9235737 :EIG00056: 0.9235737 0.9546161 0.9733520 0.9996675 1.0322735 :EIG00061: 1.0552976 1.0894378 1.1238160 1.1238160 1.1244698 :EIG00066: 1.1298282 1.1298282 1.2248103 1.2978857 1.2978857 :EIG00071: 1.3101553 1.3894736 1.4506772 1.4506772 1.4804086 :EIG00076: 1.5033770 1.5182106 1.5727756 1.6782630 1.6782630 :EIG00081: 1.7022258 1.7506361 1.7506361 1.9064747 1.9474493 :EIG00086: 1.9474493 1.9628234 1.9911074 1.9911074 ******************************************************** :KPT : NUMBER 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 0.449586 2.00000000 :BAN00029: 29 0.402102 0.452598 2.00000000 :BAN00030: 30 0.424953 0.463827 2.00000000 :BAN00031: 31 0.451834 0.479421 2.00000000 :BAN00032: 32 0.466069 0.524986 2.00000000 :BAN00033: 33 0.492447 0.551731 2.00000000 :BAN00034: 34 0.494686 0.587100 1.99780923 :BAN00035: 35 0.522871 0.587100 1.99535518 :BAN00036: 36 0.531919 0.600318 1.77723624 :BAN00037: 37 0.551482 0.708638 0.12228008 :BAN00038: 38 0.553165 0.738277 0.10731927 :BAN00039: 39 0.629168 0.789160 0.00000000 :BAN00040: 40 0.629589 0.801251 0.00000000 :BAN00041: 41 0.792191 0.876420 0.00000000 :BAN00042: 42 0.812234 0.877706 0.00000000 :BAN00043: 43 0.856483 0.883738 0.00000000 Energy to separate low and high energystates: 0.16552 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1154 0.0246 2.0958 4.2794 0.0000 1.2509 1.3104 1.0699 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2538 0.4006 0.3160 0.4110 6.0255 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.498520 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6839 0.0992 0.0103 0.5629 1.1210 0.0000 0.0167 0.0237 0.0226 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6662 0.4116 0.0978 0.5005 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.444965 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 4.4929 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-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 4.3115 0.3253 0.0162 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.299750 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446326 :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 0.3809 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3491 0.3605 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.048663 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372124054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211832820 Ry :2S 001: 2S -59.139112974 Ry :2PP001: 2P* -50.841110017 Ry :2P 001: 2P -49.923704056 Ry :3S 001: 3S -5.803680267 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.487 0.000 0.000 -402.487 :1S 002: 1S -152.082522732 Ry :2S 002: 2S -11.711321495 Ry :2PP002: 2P* -8.116727271 Ry :2P 002: 2P -8.049410044 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508265045 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.330 0.000 0.000 -789.330 :1S 004: 1S -2844.632362969 Ry :2S 004: 2S -451.616557209 Ry :2PP004: 2P* -425.830858352 Ry :2P 004: 2P -395.465508020 Ry :3S 004: 3S -95.621470097 Ry :3PP004: 3P* -84.755506984 Ry :3P 004: 3P -78.837026117 Ry :3DD004: 3D* -59.815176298 Ry :3D 004: 3D -58.549019079 Ry :4S 004: 4S -18.327617147 Ry :4PP004: 4P* -14.330828393 Ry :4P 004: 4P -13.073091246 Ry :4DD004: 4D* -6.524750931 Ry :4D 004: 4D -6.306648221 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181293 0.000000 14883.132784 14889.314077 :RTO002: 2 12.236198 0.000000 2355.953925 2368.190122 :RTO003: 3 15.205221 0.000000 304.047000 319.252221 :RTO004: 4 321.395322 0.000000 350518.775450 350840.170772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9030781 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189047 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031612 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189327 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0001009 for atom 1 spin 1) 0.0000570 :BIG check (qbig,qrms,qtot) 0.336D-04 0.462D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73965 DISTAN 0.935D-04 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.501D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.945D+00 :INFO : Block 4 0.130D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4316 Expected 0.4872 Next 0.2077 All 0.4906 :INFO : Bounds 0.315D+00 0.200D+00 0.481D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.113 RED 0.432 PRED 0.487 NEXT 0.208 :INFO : DMIXM and Projections 0.200D+00 0.208D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.628D-04 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.529D-03 |PRATT|= 0.266D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.647 0.000 0.000 45.647 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.705 0.000 0.000 127.705 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.647 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.705000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37547 *10**21 V / m**2 V20 TOT/SRF= 1.19119 -0.07516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68774 0.00000 0.00000 -0.68774 0.00000 0.00000 0.00000 -0.68774 0.00000 0.00000 -0.68774 0.00000 0.00000 0.00000 1.37547 0.00000 0.00000 1.37547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53528 *10**21 V / m**2 V20 TOT/SRF= -0.46357 -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 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 -0.53528 0.00000 0.00000 -0.53528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22273 *10**21 V / m**2 V20 TOT/SRF= 1.05892 -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 -0.61137 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 = 0.10380E+00 :EFG004: EFG = 1.05308 *10**21 V / m**2 V20 TOT/SRF= 0.91199 0.00492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52654 0.00000 0.00000 -0.52654 0.00000 0.00000 0.00000 -0.52654 0.00000 0.00000 -0.52654 0.00000 0.00000 0.00000 1.05308 0.00000 0.00000 1.05308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.153 0.000 0.000 448.153 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 916.392 0.000 0.000 916.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830933E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748953E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748953E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :DEN : DENSITY INTEGRALS = -15949.659397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171052 -3.3171052 -3.3119977 -3.3119977 -3.3021529 :EIG00006: -3.3010033 -1.6919099 -1.6744664 -0.7683207 -0.6607455 :EIG00011: -0.5036170 -0.5036170 -0.4788134 -0.4685887 -0.4685887 :EIG00016: -0.3801094 -0.2203095 -0.1128080 0.2689025 0.3089370 :EIG00021: 0.3141970 0.3302404 0.3302404 0.3444711 0.3444711 :EIG00026: 0.3574719 0.4020780 0.4069014 0.4069014 0.4518375 :EIG00031: 0.4518375 0.5190177 0.5517317 0.5821910 0.5866976 :EIG00036: 0.5866976 0.6064140 0.7366119 0.7879357 0.8012453 :EIG00041: 0.8012453 0.8122388 0.8757779 0.8796866 0.8888631 :EIG00046: 0.8888631 0.8984439 0.8984439 0.9002154 0.9018867 :EIG00051: 0.9102737 0.9102737 0.9148224 0.9190132 0.9235868 :EIG00056: 0.9235868 0.9546234 0.9733611 0.9996731 1.0322789 :EIG00061: 1.0553061 1.0894388 1.1238148 1.1238148 1.1244694 :EIG00066: 1.1298309 1.1298309 1.2248111 1.2978852 1.2978852 :EIG00071: 1.3101568 1.3894719 1.4506752 1.4506752 1.4804022 :EIG00076: 1.5033683 1.5182045 1.5727795 1.6782629 1.6782629 :EIG00081: 1.7022208 1.7506371 1.7506371 1.9064750 1.9474475 :EIG00086: 1.9474475 1.9628242 1.9911061 1.9911061 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402102 0.452600 2.00000000 :BAN00030: 30 0.424954 0.463830 2.00000000 :BAN00031: 31 0.451837 0.479421 2.00000000 :BAN00032: 32 0.466068 0.524986 2.00000000 :BAN00033: 33 0.492444 0.551732 2.00000000 :BAN00034: 34 0.494685 0.587098 1.99780798 :BAN00035: 35 0.522870 0.587098 1.99535301 :BAN00036: 36 0.531918 0.600315 1.77723961 :BAN00037: 37 0.551480 0.708635 0.12227916 :BAN00038: 38 0.553164 0.738274 0.10732024 :BAN00039: 39 0.629168 0.789157 0.00000000 :BAN00040: 40 0.629590 0.801245 0.00000000 :BAN00041: 41 0.792187 0.876433 0.00000000 :BAN00042: 42 0.812239 0.877716 0.00000000 :BAN00043: 43 0.856491 0.883748 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1154 0.0246 2.0958 4.2794 0.0000 1.2509 1.3104 1.0699 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2538 0.4006 0.3160 0.4110 6.0254 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.497992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6839 0.0992 0.0103 0.5629 1.1210 0.0000 0.0167 0.0237 0.0226 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6663 0.4116 0.0978 0.5005 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.445134 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 3.0130 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-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 4.3115 0.3253 0.0162 0.3691 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.299791 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3491 0.3605 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.048559 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372017241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211836974 Ry :2S 001: 2S -59.139111573 Ry :2PP001: 2P* -50.841109367 Ry :2P 001: 2P -49.923703341 Ry :3S 001: 3S -5.803677110 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.473 0.000 0.000 -402.473 :1S 002: 1S -152.082564382 Ry :2S 002: 2S -11.711352798 Ry :2PP002: 2P* -8.116759446 Ry :2P 002: 2P -8.049442173 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508274341 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.753 0.000 0.000 -788.753 :1S 004: 1S -2844.632342750 Ry :2S 004: 2S -451.616537662 Ry :2PP004: 2P* -425.830838647 Ry :2P 004: 2P -395.465488370 Ry :3S 004: 3S -95.621452155 Ry :3PP004: 3P* -84.755488960 Ry :3P 004: 3P -78.837008185 Ry :3DD004: 3D* -59.815158126 Ry :3D 004: 3D -58.549000938 Ry :4S 004: 4S -18.327601755 Ry :4PP004: 4P* -14.330813123 Ry :4P 004: 4P -13.073076142 Ry :4DD004: 4D* -6.524736162 Ry :4D 004: 4D -6.306633508 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181288 0.000000 14883.132837 14889.314125 :RTO002: 2 12.236319 0.000000 2355.954022 2368.190341 :RTO003: 3 15.205263 0.000000 304.047014 319.252276 :RTO004: 4 321.394973 0.000000 350518.775087 350840.170061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189276 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000291 for atom 1 spin 1) 0.0000141 :BIG check (qbig,qrms,qtot) 0.971D-05 0.118D-04 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73973 DISTAN 0.277D-04 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.126D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.954D+00 :INFO : Block 4 0.128D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2748 Expected 0.2077 Next 0.4832 All 0.2538 :INFO : Bounds 0.400D+00 0.200D+00 0.207D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.131 RED 0.275 PRED 0.208 NEXT 0.483 :INFO : DMIXM and Projections 0.200D+00 0.483D+00 :DIRP : |BROYD|= 0.299D-04 |PRATT|= 0.188D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.801D-04 |PRATT|= 0.675D-04 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.680 0.000 0.000 45.680 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.639 0.000 0.000 127.639 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.680 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.639000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37550 *10**21 V / m**2 V20 TOT/SRF= 1.19122 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68775 0.00000 0.00000 -0.68775 0.00000 0.00000 0.00000 -0.68775 0.00000 0.00000 -0.68775 0.00000 0.00000 0.00000 1.37550 0.00000 0.00000 1.37550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53527 *10**21 V / m**2 V20 TOT/SRF= -0.46356 -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 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 -0.53527 0.00000 0.00000 -0.53527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22272 *10**21 V / m**2 V20 TOT/SRF= 1.05890 -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 -0.61136 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 = 0.10380E+00 :EFG004: EFG = 1.05352 *10**21 V / m**2 V20 TOT/SRF= 0.91237 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52676 0.00000 0.00000 -0.52676 0.00000 0.00000 0.00000 -0.52676 0.00000 0.00000 -0.52676 0.00000 0.00000 0.00000 1.05352 0.00000 0.00000 1.05352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.188 0.000 0.000 448.188 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 916.296 0.000 0.000 916.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748972E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126309E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126309E-02 :DEN : DENSITY INTEGRALS = -15949.659360 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171027 -3.3171027 -3.3119951 -3.3119951 -3.3021506 :EIG00006: -3.3010011 -1.6919102 -1.6744668 -0.7683214 -0.6607463 :EIG00011: -0.5036171 -0.5036171 -0.4788138 -0.4685888 -0.4685888 :EIG00016: -0.3801099 -0.2203105 -0.1128090 0.2689023 0.3089372 :EIG00021: 0.3141965 0.3302399 0.3302399 0.3444715 0.3444715 :EIG00026: 0.3574719 0.4020796 0.4069012 0.4069012 0.4518369 :EIG00031: 0.4518369 0.5190192 0.5517337 0.5821922 0.5866989 :EIG00036: 0.5866989 0.6064163 0.7366117 0.7879359 0.8012458 :EIG00041: 0.8012458 0.8122385 0.8757784 0.8796862 0.8888627 :EIG00046: 0.8888627 0.8984431 0.8984431 0.9002148 0.9018861 :EIG00051: 0.9102730 0.9102730 0.9148219 0.9190127 0.9235863 :EIG00056: 0.9235863 0.9546235 0.9733607 0.9996731 1.0322786 :EIG00061: 1.0553062 1.0894388 1.1238146 1.1238146 1.1244693 :EIG00066: 1.1298305 1.1298305 1.2248111 1.2978849 1.2978849 :EIG00071: 1.3101566 1.3894714 1.4506749 1.4506749 1.4804022 :EIG00076: 1.5033677 1.5182044 1.5727798 1.6782630 1.6782630 :EIG00081: 1.7022201 1.7506370 1.7506370 1.9064752 1.9474474 :EIG00086: 1.9474474 1.9628243 1.9911059 1.9911059 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402103 0.452599 2.00000000 :BAN00030: 30 0.424955 0.463829 2.00000000 :BAN00031: 31 0.451837 0.479423 2.00000000 :BAN00032: 32 0.466069 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551734 2.00000000 :BAN00034: 34 0.494687 0.587100 1.99780773 :BAN00035: 35 0.522872 0.587100 1.99535264 :BAN00036: 36 0.531920 0.600316 1.77723765 :BAN00037: 37 0.551481 0.708635 0.12228024 :BAN00038: 38 0.553165 0.738274 0.10732173 :BAN00039: 39 0.629170 0.789157 0.00000000 :BAN00040: 40 0.629592 0.801246 0.00000000 :BAN00041: 41 0.792188 0.876432 0.00000000 :BAN00042: 42 0.812239 0.877716 0.00000000 :BAN00043: 43 0.856490 0.883747 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3752 6.1154 0.0246 2.0958 4.2794 0.0000 1.2509 1.3104 1.0699 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2538 0.4006 0.3161 0.4110 6.0254 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.497965 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6839 0.0992 0.0103 0.5629 1.1210 0.0000 0.0167 0.0237 0.0226 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.4120 1.6663 0.4116 0.0978 0.5005 0.0098 0.5082 :VZZ002: EFG INSIDE SPHERE 2 = -0.445154 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-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 4.3115 0.3253 0.0162 0.3691 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.299790 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3491 0.3605 0.3461 0.1565 0.3745 :VZZ004: EFG INSIDE SPHERE 4 = 1.048541 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.371986205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7272473067 = 26.1492722602 sum_i Sigma_oo(i)*n(i)/2= 81.7177806272 *n/2= 81.7396017429 :EORB -0.589805275158 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211833377 Ry :2S 001: 2S -59.139108681 Ry :2PP001: 2P* -50.841106404 Ry :2P 001: 2P -49.923700385 Ry :3S 001: 3S -5.803674566 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.500 0.000 0.000 -402.500 :1S 002: 1S -152.082566942 Ry :2S 002: 2S -11.711355678 Ry :2PP002: 2P* -8.116762306 Ry :2P 002: 2P -8.049445032 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508277392 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.669 0.000 0.000 -788.669 :1S 004: 1S -2844.632343384 Ry :2S 004: 2S -451.616538339 Ry :2PP004: 2P* -425.830839312 Ry :2P 004: 2P -395.465489040 Ry :3S 004: 3S -95.621452943 Ry :3PP004: 3P* -84.755489744 Ry :3P 004: 3P -78.837008973 Ry :3DD004: 3D* -59.815158899 Ry :3D 004: 3D -58.549001713 Ry :4S 004: 4S -18.327602526 Ry :4PP004: 4P* -14.330813887 Ry :4P 004: 4P -13.073076899 Ry :4DD004: 4D* -6.524736892 Ry :4D 004: 4D -6.306634235 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.181283 0.000000 14883.132812 14889.314096 :RTO002: 2 12.236331 0.000000 2355.954022 2368.190353 :RTO003: 3 15.205271 0.000000 304.047016 319.252287 :RTO004: 4 321.395005 0.000000 350518.775086 350840.170090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189243 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000108 for atom 1 spin 1) 0.0000058 :BIG check (qbig,qrms,qtot) 0.362D-05 0.462D-05 0.579D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73975 DISTAN 0.172D-04 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.493D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.955D+00 :INFO : Block 4 0.124D+01 :INFO : Block 5 0.158D+01 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.5194 Expected 0.4832 Next 0.3536 All 0.4131 :INFO : Bounds 0.400D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.046 RED 0.519 PRED 0.483 NEXT 0.354 :INFO : DMIXM and Projections 0.200D+00 0.354D+00 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.113D-04 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.836D-04 |PRATT|= 0.278D-04 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.688 0.000 0.000 45.688 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 45.688 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 45.688000000 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 -------- --------- :ITE175:175. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37572 *10**21 V / m**2 V20 TOT/SRF= 1.19141 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68786 0.00000 0.00000 -0.68786 0.00000 0.00000 0.00000 -0.68786 0.00000 0.00000 -0.68786 0.00000 0.00000 0.00000 1.37572 0.00000 0.00000 1.37572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53526 *10**21 V / m**2 V20 TOT/SRF= -0.46355 -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 0.26763 0.00000 0.00000 0.26763 0.00000 0.00000 0.00000 0.26763 0.00000 0.00000 0.26763 0.00000 0.00000 0.00000 -0.53526 0.00000 0.00000 -0.53526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22273 *10**21 V / m**2 V20 TOT/SRF= 1.05892 -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 -0.61137 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 = 0.10380E+00 :EFG004: EFG = 1.05375 *10**21 V / m**2 V20 TOT/SRF= 0.91257 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52687 0.00000 0.00000 -0.52687 0.00000 0.00000 0.00000 -0.52687 0.00000 0.00000 -0.52687 0.00000 0.00000 0.00000 1.05375 0.00000 0.00000 1.05375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.252 0.000 0.000 448.252 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.243 0.000 0.000 916.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126310E-02 :DEN : DENSITY INTEGRALS = -15949.659161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171008 -3.3171008 -3.3119932 -3.3119932 -3.3021489 :EIG00006: -3.3009994 -1.6919121 -1.6744687 -0.7683227 -0.6607472 :EIG00011: -0.5036184 -0.5036184 -0.4788157 -0.4685902 -0.4685902 :EIG00016: -0.3801113 -0.2203110 -0.1128087 0.2689022 0.3089381 :EIG00021: 0.3141958 0.3302390 0.3302390 0.3444724 0.3444724 :EIG00026: 0.3574719 0.4020808 0.4069016 0.4069016 0.4518361 :EIG00031: 0.4518361 0.5190207 0.5517351 0.5821937 0.5866999 :EIG00036: 0.5866999 0.6064180 0.7366118 0.7879356 0.8012468 :EIG00041: 0.8012468 0.8122374 0.8757785 0.8796839 0.8888605 :EIG00046: 0.8888605 0.8984406 0.8984406 0.9002123 0.9018842 :EIG00051: 0.9102703 0.9102703 0.9148209 0.9190104 0.9235840 :EIG00056: 0.9235840 0.9546228 0.9733589 0.9996725 1.0322775 :EIG00061: 1.0553055 1.0894385 1.1238144 1.1238144 1.1244694 :EIG00066: 1.1298294 1.1298294 1.2248110 1.2978847 1.2978847 :EIG00071: 1.3101562 1.3894708 1.4506746 1.4506746 1.4804026 :EIG00076: 1.5033678 1.5182050 1.5727800 1.6782630 1.6782630 :EIG00081: 1.7022192 1.7506371 1.7506371 1.9064754 1.9474478 :EIG00086: 1.9474478 1.9628242 1.9911055 1.9911055 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402105 0.452599 2.00000000 :BAN00030: 30 0.424955 0.463829 2.00000000 :BAN00031: 31 0.451836 0.479424 2.00000000 :BAN00032: 32 0.466070 0.524989 2.00000000 :BAN00033: 33 0.492446 0.551735 2.00000000 :BAN00034: 34 0.494688 0.587101 1.99780824 :BAN00035: 35 0.522873 0.587101 1.99535420 :BAN00036: 36 0.531921 0.600317 1.77723197 :BAN00037: 37 0.551482 0.708636 0.12228203 :BAN00038: 38 0.553166 0.738275 0.10732355 :BAN00039: 39 0.629172 0.789158 0.00000000 :BAN00040: 40 0.629593 0.801247 0.00000000 :BAN00041: 41 0.792189 0.876430 0.00000000 :BAN00042: 42 0.812237 0.877714 0.00000000 :BAN00043: 43 0.856489 0.883745 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3748 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.531999 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431886 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 1.4798 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304140 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 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992736 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380095058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211828300 Ry :2S 001: 2S -59.139106328 Ry :2PP001: 2P* -50.841103741 Ry :2P 001: 2P -49.923697750 Ry :3S 001: 3S -5.803672724 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.555 0.000 0.000 -402.555 :1S 002: 1S -152.082563329 Ry :2S 002: 2S -11.711355045 Ry :2PP002: 2P* -8.116761437 Ry :2P 002: 2P -8.049444172 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508279437 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.625 0.000 0.000 -788.625 :1S 004: 1S -2844.632346520 Ry :2S 004: 2S -451.616541525 Ry :2PP004: 2P* -425.830842484 Ry :2P 004: 2P -395.465492216 Ry :3S 004: 3S -95.621456232 Ry :3PP004: 3P* -84.755493029 Ry :3P 004: 3P -78.837012259 Ry :3DD004: 3D* -59.815162175 Ry :3D 004: 3D -58.549004990 Ry :4S 004: 4S -18.327605633 Ry :4PP004: 4P* -14.330816972 Ry :4P 004: 4P -13.073079960 Ry :4DD004: 4D* -6.524739884 Ry :4D 004: 4D -6.306637217 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179055 0.000000 14883.132765 14889.311820 :RTO002: 2 12.232809 0.000000 2355.953999 2368.186809 :RTO003: 3 15.205305 0.000000 304.047016 319.252322 :RTO004: 4 321.394891 0.000000 350518.775102 350840.169993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8685820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188302 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000759 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000428 :DIS : CHARGE DISTANCE ( 0.0031842 for atom 1 spin 1) 0.0008996 :BIG check (qbig,qrms,qtot) 0.106D-02 0.113D-02 0.900D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73978 DISTAN 0.166D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.141D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.988D+00 :INFO : Block 4 0.124D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 213.1098 Expected 0.3536 Next 0.0071 All 262.9074 :INFO : Bounds 0.100D+00 0.200D+00 0.140D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.114 RED ****** PRED 0.354 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.713D-02 :DIRP : |BROYD|= 0.835D-04 |PRATT|= 0.557D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.367D-02 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.697 0.000 0.000 45.697 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 45.697 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 45.697000000 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 -------- --------- :ITE176:176. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.37614 *10**21 V / m**2 V20 TOT/SRF= 1.19177 -0.07516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68807 0.00000 0.00000 -0.68807 0.00000 0.00000 0.00000 -0.68807 0.00000 0.00000 -0.68807 0.00000 0.00000 0.00000 1.37614 0.00000 0.00000 1.37614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53523 *10**21 V / m**2 V20 TOT/SRF= -0.46352 -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 0.26762 0.00000 0.00000 0.26762 0.00000 0.00000 0.00000 0.26762 0.00000 0.00000 0.26762 0.00000 0.00000 0.00000 -0.53523 0.00000 0.00000 -0.53523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66574E+00 :EFG003: EFG = 1.22281 *10**21 V / m**2 V20 TOT/SRF= 1.05898 -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 -0.61140 0.00000 0.00000 -0.61140 0.00000 0.00000 0.00000 -0.61140 0.00000 0.00000 -0.61140 0.00000 0.00000 0.00000 1.22281 0.00000 0.00000 1.22281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05235 *10**21 V / m**2 V20 TOT/SRF= 0.91136 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52617 0.00000 0.00000 -0.52617 0.00000 0.00000 0.00000 -0.52617 0.00000 0.00000 -0.52617 0.00000 0.00000 0.00000 1.05235 0.00000 0.00000 1.05235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.164 0.000 0.000 448.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.478 0.000 0.000 916.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647453E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831047E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831047E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748970E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748970E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126327E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126327E-02 :DEN : DENSITY INTEGRALS = -15949.659001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171034 -3.3171034 -3.3119959 -3.3119959 -3.3021515 :EIG00006: -3.3010020 -1.6919132 -1.6744697 -0.7683239 -0.6607490 :EIG00011: -0.5036200 -0.5036200 -0.4788163 -0.4685917 -0.4685917 :EIG00016: -0.3801119 -0.2203076 -0.1128059 0.2689018 0.3089386 :EIG00021: 0.3141939 0.3302378 0.3302378 0.3444731 0.3444731 :EIG00026: 0.3574717 0.4020806 0.4069034 0.4069034 0.4518344 :EIG00031: 0.4518344 0.5190195 0.5517341 0.5821923 0.5866996 :EIG00036: 0.5866996 0.6064161 0.7366118 0.7879351 0.8012466 :EIG00041: 0.8012466 0.8122371 0.8757793 0.8796827 0.8888594 :EIG00046: 0.8888594 0.8984404 0.8984404 0.9002118 0.9018839 :EIG00051: 0.9102700 0.9102700 0.9148220 0.9190097 0.9235830 :EIG00056: 0.9235830 0.9546212 0.9733586 0.9996712 1.0322772 :EIG00061: 1.0553036 1.0894386 1.1238148 1.1238148 1.1244685 :EIG00066: 1.1298297 1.1298297 1.2248104 1.2978845 1.2978845 :EIG00071: 1.3101558 1.3894718 1.4506752 1.4506752 1.4804039 :EIG00076: 1.5033701 1.5182055 1.5727783 1.6782633 1.6782633 :EIG00081: 1.7022218 1.7506360 1.7506360 1.9064752 1.9474473 :EIG00086: 1.9474473 1.9628241 1.9911063 1.9911063 ******************************************************** :KPT : NUMBER 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 0.449584 2.00000000 :BAN00029: 29 0.402104 0.452598 2.00000000 :BAN00030: 30 0.424954 0.463827 2.00000000 :BAN00031: 31 0.451834 0.479423 2.00000000 :BAN00032: 32 0.466070 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551734 2.00000000 :BAN00034: 34 0.494687 0.587100 1.99780718 :BAN00035: 35 0.522873 0.587100 1.99535086 :BAN00036: 36 0.531920 0.600316 1.77724275 :BAN00037: 37 0.551482 0.708636 0.12227893 :BAN00038: 38 0.553166 0.738274 0.10732027 :BAN00039: 39 0.629170 0.789158 0.00000000 :BAN00040: 40 0.629592 0.801247 0.00000000 :BAN00041: 41 0.792188 0.876429 0.00000000 :BAN00042: 42 0.812237 0.877713 0.00000000 :BAN00043: 43 0.856488 0.883745 0.00000000 Energy to separate low and high energystates: 0.16552 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.531978 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4112 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431895 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3682 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304129 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 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992703 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380152820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211834938 Ry :2S 001: 2S -59.139111633 Ry :2PP001: 2P* -50.841109207 Ry :2P 001: 2P -49.923703200 Ry :3S 001: 3S -5.803675662 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.493 0.000 0.000 -402.493 :1S 002: 1S -152.082560706 Ry :2S 002: 2S -11.711350989 Ry :2PP002: 2P* -8.116757483 Ry :2P 002: 2P -8.049440215 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508278189 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.833 0.000 0.000 -788.833 :1S 004: 1S -2844.632347582 Ry :2S 004: 2S -451.616542469 Ry :2PP004: 2P* -425.830843460 Ry :2P 004: 2P -395.465493182 Ry :3S 004: 3S -95.621456857 Ry :3PP004: 3P* -84.755493668 Ry :3P 004: 3P -78.837012885 Ry :3DD004: 3D* -59.815162845 Ry :3D 004: 3D -58.549005655 Ry :4S 004: 4S -18.327606098 Ry :4PP004: 4P* -14.330817441 Ry :4P 004: 4P -13.073080429 Ry :4DD004: 4D* -6.524740377 Ry :4D 004: 4D -6.306637712 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179048 0.000000 14883.132839 14889.311887 :RTO002: 2 12.232793 0.000000 2355.954008 2368.186801 :RTO003: 3 15.205297 0.000000 304.047014 319.252310 :RTO004: 4 321.394841 0.000000 350518.775135 350840.169976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188286 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003013 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000797 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0031530 for atom 1 spin 1) 0.0008940 :BIG check (qbig,qrms,qtot) 0.105D-02 0.112D-02 0.894D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73973 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.140D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.123D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9911 Expected 0.0071 Next 0.0030 All 0.9912 :INFO : Bounds 0.101D+00 0.200D+00 0.335D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.176 RED 0.991 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.299D-02 :DIRP : |BROYD|= 0.942D-04 |PRATT|= 0.568D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.367D-02 ANGLE= 114.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.671 0.000 0.000 45.671 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 45.671 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 45.671000000 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 -------- --------- :ITE177:177. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37596 *10**21 V / m**2 V20 TOT/SRF= 1.19162 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68798 0.00000 0.00000 -0.68798 0.00000 0.00000 0.00000 -0.68798 0.00000 0.00000 -0.68798 0.00000 0.00000 0.00000 1.37596 0.00000 0.00000 1.37596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53528 *10**21 V / m**2 V20 TOT/SRF= -0.46356 -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 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 0.26764 0.00000 0.00000 0.26764 0.00000 0.00000 0.00000 -0.53528 0.00000 0.00000 -0.53528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22276 *10**21 V / m**2 V20 TOT/SRF= 1.05894 -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 -0.61138 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 = 0.10380E+00 :EFG004: EFG = 1.05363 *10**21 V / m**2 V20 TOT/SRF= 0.91247 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52681 0.00000 0.00000 -0.52681 0.00000 0.00000 0.00000 -0.52681 0.00000 0.00000 -0.52681 0.00000 0.00000 0.00000 1.05363 0.00000 0.00000 1.05363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.312 0.000 0.000 448.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.243 0.000 0.000 916.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749036E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749036E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :DEN : DENSITY INTEGRALS = -15949.659179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39551 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39551 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171001 -3.3171001 -3.3119925 -3.3119925 -3.3021482 :EIG00006: -3.3009987 -1.6919130 -1.6744696 -0.7683229 -0.6607471 :EIG00011: -0.5036189 -0.5036189 -0.4788167 -0.4685908 -0.4685908 :EIG00016: -0.3801119 -0.2203113 -0.1128083 0.2689024 0.3089388 :EIG00021: 0.3141959 0.3302390 0.3302390 0.3444727 0.3444727 :EIG00026: 0.3574719 0.4020808 0.4069018 0.4069018 0.4518362 :EIG00031: 0.4518362 0.5190211 0.5517355 0.5821946 0.5867001 :EIG00036: 0.5867001 0.6064185 0.7366122 0.7879355 0.8012476 :EIG00041: 0.8012476 0.8122370 0.8757782 0.8796829 0.8888596 :EIG00046: 0.8888596 0.8984393 0.8984393 0.9002112 0.9018833 :EIG00051: 0.9102689 0.9102689 0.9148201 0.9190094 0.9235829 :EIG00056: 0.9235829 0.9546228 0.9733579 0.9996725 1.0322770 :EIG00061: 1.0553055 1.0894384 1.1238144 1.1238144 1.1244700 :EIG00066: 1.1298289 1.1298289 1.2248111 1.2978849 1.2978849 :EIG00071: 1.3101562 1.3894705 1.4506746 1.4506746 1.4804027 :EIG00076: 1.5033680 1.5182056 1.5727804 1.6782628 1.6782628 :EIG00081: 1.7022183 1.7506375 1.7506375 1.9064755 1.9474483 :EIG00086: 1.9474483 1.9628240 1.9911051 1.9911051 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402105 0.452599 2.00000000 :BAN00030: 30 0.424955 0.463829 2.00000000 :BAN00031: 31 0.451836 0.479424 2.00000000 :BAN00032: 32 0.466071 0.524989 2.00000000 :BAN00033: 33 0.492447 0.551735 2.00000000 :BAN00034: 34 0.494688 0.587101 1.99780925 :BAN00035: 35 0.522874 0.587101 1.99535700 :BAN00036: 36 0.531922 0.600318 1.77722512 :BAN00037: 37 0.551483 0.708637 0.12228369 :BAN00038: 38 0.553167 0.738275 0.10732494 :BAN00039: 39 0.629172 0.789158 0.00000000 :BAN00040: 40 0.629594 0.801248 0.00000000 :BAN00041: 41 0.792189 0.876429 0.00000000 :BAN00042: 42 0.812237 0.877713 0.00000000 :BAN00043: 43 0.856488 0.883745 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3748 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.532009 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431852 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 1.4798 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992783 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380089351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211822446 Ry :2S 001: 2S -59.139103314 Ry :2PP001: 2P* -50.841100359 Ry :2P 001: 2P -49.923694400 Ry :3S 001: 3S -5.803671948 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.606 0.000 0.000 -402.606 :1S 002: 1S -152.082557333 Ry :2S 002: 2S -11.711352353 Ry :2PP002: 2P* -8.116758477 Ry :2P 002: 2P -8.049441224 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508279305 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.631 0.000 0.000 -788.631 :1S 004: 1S -2844.632347939 Ry :2S 004: 2S -451.616542992 Ry :2PP004: 2P* -425.830843941 Ry :2P 004: 2P -395.465493677 Ry :3S 004: 3S -95.621457778 Ry :3PP004: 3P* -84.755494571 Ry :3P 004: 3P -78.837013804 Ry :3DD004: 3D* -59.815163712 Ry :3D 004: 3D -58.549006528 Ry :4S 004: 4S -18.327607137 Ry :4PP004: 4P* -14.330818467 Ry :4P 004: 4P -13.073081445 Ry :4DD004: 4D* -6.524741340 Ry :4D 004: 4D -6.306638668 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179060 0.000000 14883.132690 14889.311750 :RTO002: 2 12.232800 0.000000 2355.953972 2368.186772 :RTO003: 3 15.205306 0.000000 304.047016 319.252321 :RTO004: 4 321.394949 0.000000 350518.775099 350840.170048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8685815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029264 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188298 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189252 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002969 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000758 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000462 :DIS : CHARGE DISTANCE ( 0.0031874 for atom 1 spin 1) 0.0009016 :BIG check (qbig,qrms,qtot) 0.106D-02 0.113D-02 0.902D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73979 DISTAN 0.166D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.141D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.587D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.128D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0097 Expected 0.0030 Next 0.0040 All 1.0098 :INFO : Bounds 0.999D-01 0.200D+00 0.251D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 1.010 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.999D-01 0.399D-02 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.593D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.368D-02 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.706 0.000 0.000 45.706 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 45.706 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 45.706000000 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 -------- --------- :ITE178:178. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37521 *10**21 V / m**2 V20 TOT/SRF= 1.19097 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68761 0.00000 0.00000 -0.68761 0.00000 0.00000 0.00000 -0.68761 0.00000 0.00000 -0.68761 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 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53531 *10**21 V / m**2 V20 TOT/SRF= -0.46359 -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 0.26765 0.00000 0.00000 0.26765 0.00000 0.00000 0.00000 0.26765 0.00000 0.00000 0.26765 0.00000 0.00000 0.00000 -0.53531 0.00000 0.00000 -0.53531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22270 *10**21 V / m**2 V20 TOT/SRF= 1.05889 -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 -0.61135 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 1.22270 0.00000 0.00000 1.22270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05389 *10**21 V / m**2 V20 TOT/SRF= 0.91269 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52694 0.00000 0.00000 -0.52694 0.00000 0.00000 0.00000 -0.52694 0.00000 0.00000 -0.52694 0.00000 0.00000 0.00000 1.05389 0.00000 0.00000 1.05389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.260 0.000 0.000 448.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.222 0.000 0.000 916.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748991E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748991E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126306E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126306E-02 :DEN : DENSITY INTEGRALS = -15949.659504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39551 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39551 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170998 -3.3170998 -3.3119922 -3.3119922 -3.3021469 :EIG00006: -3.3009974 -1.6919106 -1.6744672 -0.7683216 -0.6607463 :EIG00011: -0.5036171 -0.5036171 -0.4788144 -0.4685889 -0.4685889 :EIG00016: -0.3801103 -0.2203116 -0.1128090 0.2689026 0.3089382 :EIG00021: 0.3141967 0.3302398 0.3302398 0.3444723 0.3444723 :EIG00026: 0.3574721 0.4020804 0.4069012 0.4069012 0.4518370 :EIG00031: 0.4518370 0.5190213 0.5517353 0.5821946 0.5867003 :EIG00036: 0.5867003 0.6064184 0.7366122 0.7879364 0.8012475 :EIG00041: 0.8012475 0.8122383 0.8757787 0.8796855 0.8888621 :EIG00046: 0.8888621 0.8984420 0.8984420 0.9002139 0.9018855 :EIG00051: 0.9102718 0.9102718 0.9148211 0.9190120 0.9235856 :EIG00056: 0.9235856 0.9546240 0.9733600 0.9996735 1.0322782 :EIG00061: 1.0553067 1.0894386 1.1238145 1.1238145 1.1244701 :EIG00066: 1.1298299 1.1298299 1.2248115 1.2978852 1.2978852 :EIG00071: 1.3101566 1.3894710 1.4506748 1.4506748 1.4804023 :EIG00076: 1.5033672 1.5182050 1.5727805 1.6782629 1.6782629 :EIG00081: 1.7022187 1.7506376 1.7506376 1.9064754 1.9474481 :EIG00086: 1.9474481 1.9628241 1.9911054 1.9911054 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402104 0.452599 2.00000000 :BAN00030: 30 0.424955 0.463829 2.00000000 :BAN00031: 31 0.451837 0.479424 2.00000000 :BAN00032: 32 0.466071 0.524989 2.00000000 :BAN00033: 33 0.492447 0.551735 2.00000000 :BAN00034: 34 0.494688 0.587101 1.99780874 :BAN00035: 35 0.522874 0.587101 1.99535560 :BAN00036: 36 0.531922 0.600318 1.77722588 :BAN00037: 37 0.551482 0.708637 0.12228412 :BAN00038: 38 0.553166 0.738275 0.10732565 :BAN00039: 39 0.629172 0.789159 0.00000000 :BAN00040: 40 0.629594 0.801247 0.00000000 :BAN00041: 41 0.792189 0.876432 0.00000000 :BAN00042: 42 0.812238 0.877716 0.00000000 :BAN00043: 43 0.856490 0.883747 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3748 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.532207 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431879 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304145 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: 1.8918 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992779 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.380031756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211823169 Ry :2S 001: 2S -59.139100638 Ry :2PP001: 2P* -50.841098038 Ry :2P 001: 2P -49.923692049 Ry :3S 001: 3S -5.803671112 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.555 0.000 0.000 -402.555 :1S 002: 1S -152.082561805 Ry :2S 002: 2S -11.711353189 Ry :2PP002: 2P* -8.116759607 Ry :2P 002: 2P -8.049442343 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508279286 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.605 0.000 0.000 -788.605 :1S 004: 1S -2844.632345303 Ry :2S 004: 2S -451.616540199 Ry :2PP004: 2P* -425.830841181 Ry :2P 004: 2P -395.465490905 Ry :3S 004: 3S -95.621454717 Ry :3PP004: 3P* -84.755491523 Ry :3P 004: 3P -78.837010745 Ry :3DD004: 3D* -59.815160686 Ry :3D 004: 3D -58.549003498 Ry :4S 004: 4S -18.327603975 Ry :4PP004: 4P* -14.330815314 Ry :4P 004: 4P -13.073078299 Ry :4DD004: 4D* -6.524738226 Ry :4D 004: 4D -6.306635559 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179074 0.000000 14883.132704 14889.311778 :RTO002: 2 12.232802 0.000000 2355.954000 2368.186802 :RTO003: 3 15.205307 0.000000 304.047017 319.252325 :RTO004: 4 321.394861 0.000000 350518.775132 350840.169993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8685835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029304 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000748 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0032002 for atom 1 spin 1) 0.0009037 :BIG check (qbig,qrms,qtot) 0.107D-02 0.114D-02 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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73976 DISTAN 0.166D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.141D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.132D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0032 Expected 0.0040 Next 0.0027 All 1.0031 :INFO : Bounds 0.996D-01 0.200D+00 0.371D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.473 RED 1.003 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.996D-01 0.270D-02 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.621D-03 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.368D-02 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.705 0.000 0.000 45.705 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.617 0.000 0.000 127.617 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.705 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.617 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.617000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37584 *10**21 V / m**2 V20 TOT/SRF= 1.19151 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68792 0.00000 0.00000 -0.68792 0.00000 0.00000 0.00000 -0.68792 0.00000 0.00000 -0.68792 0.00000 0.00000 0.00000 1.37584 0.00000 0.00000 1.37584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53524 *10**21 V / m**2 V20 TOT/SRF= -0.46354 -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 0.26762 0.00000 0.00000 0.26762 0.00000 0.00000 0.00000 0.26762 0.00000 0.00000 0.26762 0.00000 0.00000 0.00000 -0.53524 0.00000 0.00000 -0.53524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22275 *10**21 V / m**2 V20 TOT/SRF= 1.05893 -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 -0.61138 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 1.22275 0.00000 0.00000 1.22275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05346 *10**21 V / m**2 V20 TOT/SRF= 0.91232 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52673 0.00000 0.00000 -0.52673 0.00000 0.00000 0.00000 -0.52673 0.00000 0.00000 -0.52673 0.00000 0.00000 0.00000 1.05346 0.00000 0.00000 1.05346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.248 0.000 0.000 448.248 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 916.252 0.000 0.000 916.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749005E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749005E-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 = -15949.659102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171029 -3.3171029 -3.3119953 -3.3119953 -3.3021510 :EIG00006: -3.3010014 -1.6919115 -1.6744681 -0.7683224 -0.6607472 :EIG00011: -0.5036179 -0.5036179 -0.4788152 -0.4685897 -0.4685897 :EIG00016: -0.3801110 -0.2203112 -0.1128091 0.2689020 0.3089375 :EIG00021: 0.3141959 0.3302392 0.3302392 0.3444715 0.3444715 :EIG00026: 0.3574715 0.4020793 0.4069010 0.4069010 0.4518361 :EIG00031: 0.4518361 0.5190193 0.5517334 0.5821926 0.5866986 :EIG00036: 0.5866986 0.6064161 0.7366117 0.7879355 0.8012458 :EIG00041: 0.8012458 0.8122378 0.8757775 0.8796846 0.8888611 :EIG00046: 0.8888611 0.8984412 0.8984412 0.9002130 0.9018847 :EIG00051: 0.9102709 0.9102709 0.9148209 0.9190110 0.9235846 :EIG00056: 0.9235846 0.9546232 0.9733593 0.9996728 1.0322777 :EIG00061: 1.0553059 1.0894385 1.1238144 1.1238144 1.1244694 :EIG00066: 1.1298297 1.1298297 1.2248109 1.2978847 1.2978847 :EIG00071: 1.3101562 1.3894708 1.4506746 1.4506746 1.4804020 :EIG00076: 1.5033677 1.5182047 1.5727801 1.6782628 1.6782628 :EIG00081: 1.7022191 1.7506370 1.7506370 1.9064753 1.9474476 :EIG00086: 1.9474476 1.9628242 1.9911055 1.9911055 ******************************************************** :KPT : NUMBER 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 0.449582 2.00000000 :BAN00029: 29 0.402103 0.452599 2.00000000 :BAN00030: 30 0.424954 0.463829 2.00000000 :BAN00031: 31 0.451836 0.479422 2.00000000 :BAN00032: 32 0.466069 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551733 2.00000000 :BAN00034: 34 0.494687 0.587099 1.99780865 :BAN00035: 35 0.522872 0.587099 1.99535516 :BAN00036: 36 0.531920 0.600316 1.77723217 :BAN00037: 37 0.551481 0.708635 0.12228136 :BAN00038: 38 0.553165 0.738274 0.10732265 :BAN00039: 39 0.629170 0.789157 0.00000000 :BAN00040: 40 0.629591 0.801246 0.00000000 :BAN00041: 41 0.792188 0.876431 0.00000000 :BAN00042: 42 0.812238 0.877715 0.00000000 :BAN00043: 43 0.856489 0.883746 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3748 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.531954 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431880 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304141 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: 1.8918 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992742 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380136955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211831241 Ry :2S 001: 2S -59.139109294 Ry :2PP001: 2P* -50.841106712 Ry :2P 001: 2P -49.923700720 Ry :3S 001: 3S -5.803674893 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.553 0.000 0.000 -402.553 :1S 002: 1S -152.082564703 Ry :2S 002: 2S -11.711355995 Ry :2PP002: 2P* -8.116762419 Ry :2P 002: 2P -8.049445153 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508279805 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.634 0.000 0.000 -788.634 :1S 004: 1S -2844.632345737 Ry :2S 004: 2S -451.616540744 Ry :2PP004: 2P* -425.830841704 Ry :2P 004: 2P -395.465491436 Ry :3S 004: 3S -95.621455437 Ry :3PP004: 3P* -84.755492234 Ry :3P 004: 3P -78.837011464 Ry :3DD004: 3D* -59.815161382 Ry :3D 004: 3D -58.549004197 Ry :4S 004: 4S -18.327604868 Ry :4PP004: 4P* -14.330816210 Ry :4P 004: 4P -13.073079201 Ry :4DD004: 4D* -6.524739136 Ry :4D 004: 4D -6.306636471 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179055 0.000000 14883.132783 14889.311838 :RTO002: 2 12.232812 0.000000 2355.954003 2368.186815 :RTO003: 3 15.205307 0.000000 304.047017 319.252324 :RTO004: 4 321.394864 0.000000 350518.775099 350840.169962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8685933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435550 :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 = 24.8701067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189250 :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 = 0.0031723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000751 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0031723 for atom 1 spin 1) 0.0008960 :BIG check (qbig,qrms,qtot) 0.106D-02 0.113D-02 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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73978 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.140D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.146D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9930 Expected 0.0027 Next 0.0027 All 0.9924 :INFO : Bounds 0.100D+00 0.200D+00 0.373D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.639 RED 0.993 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.268D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.652D-03 ANGLE= 43.9 DEGREES :DIRB : |BROYD|= 0.299D-04 |PRATT|= 0.369D-02 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189245 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.695 0.000 0.000 45.695 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 45.695 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 45.695000000 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 -------- --------- :ITE180:180. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51639E+00 :EFG001: EFG = 1.37592 *10**21 V / m**2 V20 TOT/SRF= 1.19159 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68796 0.00000 0.00000 -0.68796 0.00000 0.00000 0.00000 -0.68796 0.00000 0.00000 -0.68796 0.00000 0.00000 0.00000 1.37592 0.00000 0.00000 1.37592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53523 *10**21 V / m**2 V20 TOT/SRF= -0.46352 -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 0.26761 0.00000 0.00000 0.26761 0.00000 0.00000 0.00000 0.26761 0.00000 0.00000 0.26761 0.00000 0.00000 0.00000 -0.53523 0.00000 0.00000 -0.53523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22276 *10**21 V / m**2 V20 TOT/SRF= 1.05894 -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 -0.61138 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 = 0.10380E+00 :EFG004: EFG = 1.05338 *10**21 V / m**2 V20 TOT/SRF= 0.91225 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52669 0.00000 0.00000 -0.52669 0.00000 0.00000 0.00000 -0.52669 0.00000 0.00000 -0.52669 0.00000 0.00000 0.00000 1.05338 0.00000 0.00000 1.05338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.254 0.000 0.000 448.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.240 0.000 0.000 916.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749008E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749008E-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 = -15949.659033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171037 -3.3171037 -3.3119961 -3.3119961 -3.3021517 :EIG00006: -3.3010022 -1.6919114 -1.6744681 -0.7683225 -0.6607473 :EIG00011: -0.5036178 -0.5036178 -0.4788151 -0.4685896 -0.4685896 :EIG00016: -0.3801110 -0.2203115 -0.1128094 0.2689018 0.3089372 :EIG00021: 0.3141958 0.3302391 0.3302391 0.3444711 0.3444711 :EIG00026: 0.3574713 0.4020788 0.4069007 0.4069007 0.4518360 :EIG00031: 0.4518360 0.5190189 0.5517327 0.5821923 0.5866981 :EIG00036: 0.5866981 0.6064154 0.7366115 0.7879354 0.8012454 :EIG00041: 0.8012454 0.8122378 0.8757770 0.8796847 0.8888612 :EIG00046: 0.8888612 0.8984412 0.8984412 0.9002130 0.9018847 :EIG00051: 0.9102710 0.9102710 0.9148208 0.9190110 0.9235847 :EIG00056: 0.9235847 0.9546233 0.9733593 0.9996728 1.0322778 :EIG00061: 1.0553061 1.0894385 1.1238143 1.1238143 1.1244693 :EIG00066: 1.1298296 1.1298296 1.2248108 1.2978846 1.2978846 :EIG00071: 1.3101562 1.3894707 1.4506745 1.4506745 1.4804017 :EIG00076: 1.5033676 1.5182045 1.5727802 1.6782628 1.6782628 :EIG00081: 1.7022189 1.7506370 1.7506370 1.9064753 1.9474476 :EIG00086: 1.9474476 1.9628242 1.9911054 1.9911054 ******************************************************** :KPT : NUMBER 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 0.449582 2.00000000 :BAN00029: 29 0.402103 0.452598 2.00000000 :BAN00030: 30 0.424954 0.463828 2.00000000 :BAN00031: 31 0.451836 0.479422 2.00000000 :BAN00032: 32 0.466069 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551733 2.00000000 :BAN00034: 34 0.494686 0.587099 1.99780887 :BAN00035: 35 0.522871 0.587099 1.99535572 :BAN00036: 36 0.531919 0.600316 1.77723172 :BAN00037: 37 0.551481 0.708635 0.12228123 :BAN00038: 38 0.553165 0.738274 0.10732246 :BAN00039: 39 0.629169 0.789157 0.00000000 :BAN00040: 40 0.629591 0.801245 0.00000000 :BAN00041: 41 0.792187 0.876431 0.00000000 :BAN00042: 42 0.812238 0.877715 0.00000000 :BAN00043: 43 0.856489 0.883746 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.531932 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431880 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304140 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: 1.8918 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380157532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211832165 Ry :2S 001: 2S -59.139110636 Ry :2PP001: 2P* -50.841108017 Ry :2P 001: 2P -49.923702027 Ry :3S 001: 3S -5.803675713 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.559 0.000 0.000 -402.559 :1S 002: 1S -152.082565726 Ry :2S 002: 2S -11.711357034 Ry :2PP002: 2P* -8.116763457 Ry :2P 002: 2P -8.049446191 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508280615 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.625 0.000 0.000 -788.625 :1S 004: 1S -2844.632345674 Ry :2S 004: 2S -451.616540695 Ry :2PP004: 2P* -425.830841652 Ry :2P 004: 2P -395.465491385 Ry :3S 004: 3S -95.621455413 Ry :3PP004: 3P* -84.755492208 Ry :3P 004: 3P -78.837011440 Ry :3DD004: 3D* -59.815161355 Ry :3D 004: 3D -58.549004170 Ry :4S 004: 4S -18.327604849 Ry :4PP004: 4P* -14.330816190 Ry :4P 004: 4P -13.073079180 Ry :4DD004: 4D* -6.524739112 Ry :4D 004: 4D -6.306636446 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179053 0.000000 14883.132787 14889.311840 :RTO002: 2 12.232816 0.000000 2355.954004 2368.186820 :RTO003: 3 15.205309 0.000000 304.047017 319.252327 :RTO004: 4 321.394863 0.000000 350518.775102 350840.169964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8685968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188315 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189245 :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 = 0.0031670 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0031670 for atom 1 spin 1) 0.0008939 :BIG check (qbig,qrms,qtot) 0.106D-02 0.112D-02 0.894D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73979 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.140D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.165D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9984 Expected 0.0027 Next 0.0018 All 0.9984 :INFO : Bounds 0.101D+00 0.200D+00 0.548D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.834 RED 0.998 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.183D-02 :DIRP : |BROYD|= 0.405D-04 |PRATT|= 0.687D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.369D-02 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189246 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.695 0.000 0.000 45.695 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 45.695 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 45.695000000 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 -------- --------- :ITE181:181. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.37594 *10**21 V / m**2 V20 TOT/SRF= 1.19160 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68797 0.00000 0.00000 -0.68797 0.00000 0.00000 0.00000 -0.68797 0.00000 0.00000 -0.68797 0.00000 0.00000 0.00000 1.37594 0.00000 0.00000 1.37594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53514 *10**21 V / m**2 V20 TOT/SRF= -0.46344 -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 0.26757 0.00000 0.00000 0.26757 0.00000 0.00000 0.00000 0.26757 0.00000 0.00000 0.26757 0.00000 0.00000 0.00000 -0.53514 0.00000 0.00000 -0.53514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22277 *10**21 V / m**2 V20 TOT/SRF= 1.05895 -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 -0.61139 0.00000 0.00000 -0.61139 0.00000 0.00000 0.00000 -0.61139 0.00000 0.00000 -0.61139 0.00000 0.00000 0.00000 1.22277 0.00000 0.00000 1.22277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05329 *10**21 V / m**2 V20 TOT/SRF= 0.91217 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52664 0.00000 0.00000 -0.52664 0.00000 0.00000 0.00000 -0.52664 0.00000 0.00000 -0.52664 0.00000 0.00000 0.00000 1.05329 0.00000 0.00000 1.05329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.226 0.000 0.000 448.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.278 0.000 0.000 916.278 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126316E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126316E-02 :DEN : DENSITY INTEGRALS = -15949.658627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171045 -3.3171045 -3.3119969 -3.3119969 -3.3021519 :EIG00006: -3.3010024 -1.6919135 -1.6744701 -0.7683238 -0.6607484 :EIG00011: -0.5036197 -0.5036197 -0.4788167 -0.4685915 -0.4685915 :EIG00016: -0.3801121 -0.2203099 -0.1128080 0.2689015 0.3089380 :EIG00021: 0.3141946 0.3302382 0.3302382 0.3444722 0.3444722 :EIG00026: 0.3574713 0.4020794 0.4069020 0.4069020 0.4518349 :EIG00031: 0.4518349 0.5190196 0.5517326 0.5821925 0.5866986 :EIG00036: 0.5866986 0.6064151 0.7366114 0.7879348 0.8012456 :EIG00041: 0.8012456 0.8122369 0.8757774 0.8796821 0.8888586 :EIG00046: 0.8888586 0.8984389 0.8984389 0.9002106 0.9018828 :EIG00051: 0.9102685 0.9102685 0.9148211 0.9190086 0.9235820 :EIG00056: 0.9235820 0.9546218 0.9733576 0.9996716 1.0322768 :EIG00061: 1.0553045 1.0894386 1.1238144 1.1238144 1.1244688 :EIG00066: 1.1298293 1.1298293 1.2248107 1.2978843 1.2978843 :EIG00071: 1.3101560 1.3894710 1.4506746 1.4506746 1.4804027 :EIG00076: 1.5033690 1.5182050 1.5727797 1.6782633 1.6782633 :EIG00081: 1.7022202 1.7506365 1.7506365 1.9064756 1.9474476 :EIG00086: 1.9474476 1.9628248 1.9911060 1.9911060 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402103 0.452598 2.00000000 :BAN00030: 30 0.424953 0.463827 2.00000000 :BAN00031: 31 0.451835 0.479422 2.00000000 :BAN00032: 32 0.466069 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551733 2.00000000 :BAN00034: 34 0.494686 0.587099 1.99780838 :BAN00035: 35 0.522872 0.587099 1.99535419 :BAN00036: 36 0.531919 0.600316 1.77723448 :BAN00037: 37 0.551481 0.708635 0.12228083 :BAN00038: 38 0.553165 0.738274 0.10732212 :BAN00039: 39 0.629169 0.789157 0.00000000 :BAN00040: 40 0.629591 0.801246 0.00000000 :BAN00041: 41 0.792187 0.876428 0.00000000 :BAN00042: 42 0.812237 0.877713 0.00000000 :BAN00043: 43 0.856487 0.883744 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.532077 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4112 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431899 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3682 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304134 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 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992695 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380187361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211834866 Ry :2S 001: 2S -59.139114358 Ry :2PP001: 2P* -50.841111675 Ry :2P 001: 2P -49.923705690 Ry :3S 001: 3S -5.803676574 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.541 0.000 0.000 -402.541 :1S 002: 1S -152.082565541 Ry :2S 002: 2S -11.711356901 Ry :2PP002: 2P* -8.116763321 Ry :2P 002: 2P -8.049446054 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508280848 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.659 0.000 0.000 -788.659 :1S 004: 1S -2844.632349299 Ry :2S 004: 2S -451.616544275 Ry :2PP004: 2P* -425.830845241 Ry :2P 004: 2P -395.465494971 Ry :3S 004: 3S -95.621458887 Ry :3PP004: 3P* -84.755495690 Ry :3P 004: 3P -78.837014912 Ry :3DD004: 3D* -59.815164846 Ry :3D 004: 3D -58.549007659 Ry :4S 004: 4S -18.327607973 Ry :4PP004: 4P* -14.330819291 Ry :4P 004: 4P -13.073082252 Ry :4DD004: 4D* -6.524742116 Ry :4D 004: 4D -6.306639439 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179038 0.000000 14883.132824 14889.311862 :RTO002: 2 12.232816 0.000000 2355.954008 2368.186825 :RTO003: 3 15.205307 0.000000 304.047016 319.252323 :RTO004: 4 321.394939 0.000000 350518.775185 350840.170124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188305 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189246 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0031489 for atom 1 spin 1) 0.0008903 :BIG check (qbig,qrms,qtot) 0.105D-02 0.112D-02 0.890D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73983 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.139D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9951 Expected 0.0018 Next 0.0017 All 0.9946 :INFO : Bounds 0.101D+00 0.200D+00 0.589D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.995 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.170D-02 :DIRP : |BROYD|= 0.990D-05 |PRATT|= 0.704D-03 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.144D-04 |PRATT|= 0.369D-02 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.685 0.000 0.000 45.685 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.619 0.000 0.000 127.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.685 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.619 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.619000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.37598 *10**21 V / m**2 V20 TOT/SRF= 1.19164 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68799 0.00000 0.00000 -0.68799 0.00000 0.00000 0.00000 -0.68799 0.00000 0.00000 -0.68799 0.00000 0.00000 0.00000 1.37598 0.00000 0.00000 1.37598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53513 *10**21 V / m**2 V20 TOT/SRF= -0.46344 -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 0.26757 0.00000 0.00000 0.26757 0.00000 0.00000 0.00000 0.26757 0.00000 0.00000 0.26757 0.00000 0.00000 0.00000 -0.53513 0.00000 0.00000 -0.53513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22278 *10**21 V / m**2 V20 TOT/SRF= 1.05895 -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 -0.61139 0.00000 0.00000 -0.61139 0.00000 0.00000 0.00000 -0.61139 0.00000 0.00000 -0.61139 0.00000 0.00000 0.00000 1.22278 0.00000 0.00000 1.22278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05331 *10**21 V / m**2 V20 TOT/SRF= 0.91220 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52666 0.00000 0.00000 -0.52666 0.00000 0.00000 0.00000 -0.52666 0.00000 0.00000 -0.52666 0.00000 0.00000 0.00000 1.05331 0.00000 0.00000 1.05331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.226 0.000 0.000 448.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.285 0.000 0.000 916.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749029E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126315E-02 :DEN : DENSITY INTEGRALS = -15949.658758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00363 -0.64517 v5,v5c,v5x 0.35846 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171046 -3.3171046 -3.3119971 -3.3119971 -3.3021522 :EIG00006: -3.3010027 -1.6919130 -1.6744696 -0.7683233 -0.6607479 :EIG00011: -0.5036192 -0.5036192 -0.4788163 -0.4685911 -0.4685911 :EIG00016: -0.3801117 -0.2203101 -0.1128083 0.2689017 0.3089378 :EIG00021: 0.3141950 0.3302386 0.3302386 0.3444720 0.3444720 :EIG00026: 0.3574714 0.4020793 0.4069018 0.4069018 0.4518354 :EIG00031: 0.4518354 0.5190193 0.5517325 0.5821923 0.5866984 :EIG00036: 0.5866984 0.6064149 0.7366115 0.7879350 0.8012455 :EIG00041: 0.8012455 0.8122372 0.8757772 0.8796828 0.8888594 :EIG00046: 0.8888594 0.8984397 0.8984397 0.9002113 0.9018834 :EIG00051: 0.9102693 0.9102693 0.9148212 0.9190093 0.9235828 :EIG00056: 0.9235828 0.9546222 0.9733582 0.9996719 1.0322773 :EIG00061: 1.0553049 1.0894387 1.1238145 1.1238145 1.1244689 :EIG00066: 1.1298295 1.1298295 1.2248109 1.2978844 1.2978844 :EIG00071: 1.3101562 1.3894710 1.4506746 1.4506746 1.4804026 :EIG00076: 1.5033689 1.5182049 1.5727800 1.6782633 1.6782633 :EIG00081: 1.7022201 1.7506367 1.7506367 1.9064757 1.9474476 :EIG00086: 1.9474476 1.9628249 1.9911060 1.9911060 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402103 0.452598 2.00000000 :BAN00030: 30 0.424954 0.463828 2.00000000 :BAN00031: 31 0.451835 0.479422 2.00000000 :BAN00032: 32 0.466069 0.524987 2.00000000 :BAN00033: 33 0.492445 0.551732 2.00000000 :BAN00034: 34 0.494686 0.587099 1.99780845 :BAN00035: 35 0.522871 0.587099 1.99535437 :BAN00036: 36 0.531919 0.600316 1.77723471 :BAN00037: 37 0.551481 0.708635 0.12228060 :BAN00038: 38 0.553165 0.738274 0.10732187 :BAN00039: 39 0.629169 0.789157 0.00000000 :BAN00040: 40 0.629591 0.801245 0.00000000 :BAN00041: 41 0.792187 0.876429 0.00000000 :BAN00042: 42 0.812237 0.877713 0.00000000 :BAN00043: 43 0.856488 0.883744 0.00000000 Energy to separate low and high energystates: 0.16551 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.532027 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4113 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431902 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 1.4798 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304134 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 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992702 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380180362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211834201 Ry :2S 001: 2S -59.139114247 Ry :2PP001: 2P* -50.841111493 Ry :2P 001: 2P -49.923705515 Ry :3S 001: 3S -5.803676781 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.540 0.000 0.000 -402.540 :1S 002: 1S -152.082565731 Ry :2S 002: 2S -11.711357343 Ry :2PP002: 2P* -8.116763742 Ry :2P 002: 2P -8.049446475 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508279966 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.667 0.000 0.000 -788.667 :1S 004: 1S -2844.632347549 Ry :2S 004: 2S -451.616542624 Ry :2PP004: 2P* -425.830843569 Ry :2P 004: 2P -395.465493307 Ry :3S 004: 3S -95.621457435 Ry :3PP004: 3P* -84.755494227 Ry :3P 004: 3P -78.837013462 Ry :3DD004: 3D* -59.815163366 Ry :3D 004: 3D -58.549006182 Ry :4S 004: 4S -18.327606866 Ry :4PP004: 4P* -14.330818200 Ry :4P 004: 4P -13.073081184 Ry :4DD004: 4D* -6.524741093 Ry :4D 004: 4D -6.306638424 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179039 0.000000 14883.132809 14889.311848 :RTO002: 2 12.232819 0.000000 2355.954006 2368.186825 :RTO003: 3 15.205306 0.000000 304.047015 319.252321 :RTO004: 4 321.394914 0.000000 350518.775140 350840.170054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188300 :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= 12.7286634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :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 = 0.0031481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000755 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0031481 for atom 1 spin 1) 0.0008900 :BIG check (qbig,qrms,qtot) 0.105D-02 0.112D-02 0.890D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73984 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.139D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.246D+01 :INFO : Block 5 0.238D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9999 Expected 0.0017 Next 0.0031 All 0.9998 :INFO : Bounds 0.101D+00 0.200D+00 0.325D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 1.000 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.308D-02 :DIRP : |BROYD|= 0.698D-04 |PRATT|= 0.732D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.370D-02 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189238 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.686 0.000 0.000 45.686 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 45.686 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 45.686000000 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 -------- --------- :ITE183:183. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51640E+00 :EFG001: EFG = 1.37629 *10**21 V / m**2 V20 TOT/SRF= 1.19190 -0.07517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68814 0.00000 0.00000 -0.68814 0.00000 0.00000 0.00000 -0.68814 0.00000 0.00000 -0.68814 0.00000 0.00000 0.00000 1.37629 0.00000 0.00000 1.37629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53501 *10**21 V / m**2 V20 TOT/SRF= -0.46333 -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 0.26750 0.00000 0.00000 0.26750 0.00000 0.00000 0.00000 0.26750 0.00000 0.00000 0.26750 0.00000 0.00000 0.00000 -0.53501 0.00000 0.00000 -0.53501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66575E+00 :EFG003: EFG = 1.22282 *10**21 V / m**2 V20 TOT/SRF= 1.05900 -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 -0.61141 0.00000 0.00000 -0.61141 0.00000 0.00000 0.00000 -0.61141 0.00000 0.00000 -0.61141 0.00000 0.00000 0.00000 1.22282 0.00000 0.00000 1.22282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.05270 *10**21 V / m**2 V20 TOT/SRF= 0.91167 0.00493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52635 0.00000 0.00000 -0.52635 0.00000 0.00000 0.00000 -0.52635 0.00000 0.00000 -0.52635 0.00000 0.00000 0.00000 1.05270 0.00000 0.00000 1.05270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.192 0.000 0.000 448.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.324 0.000 0.000 916.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831133E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749034E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749034E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126323E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126323E-02 :DEN : DENSITY INTEGRALS = -15949.658202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61805 0.22463 -0.84268 v5,v5c,v5x -1.20987 -0.39550 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00363 -0.64517 v5,v5c,v5x 0.35847 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171083 -3.3171083 -3.3120007 -3.3120007 -3.3021553 :EIG00006: -3.3010058 -1.6919144 -1.6744710 -0.7683247 -0.6607495 :EIG00011: -0.5036206 -0.5036206 -0.4788173 -0.4685924 -0.4685924 :EIG00016: -0.3801126 -0.2203089 -0.1128077 0.2689009 0.3089375 :EIG00021: 0.3141936 0.3302375 0.3302375 0.3444717 0.3444717 :EIG00026: 0.3574707 0.4020780 0.4069022 0.4069022 0.4518339 :EIG00031: 0.4518339 0.5190182 0.5517301 0.5821909 0.5866972 :EIG00036: 0.5866972 0.6064120 0.7366110 0.7879342 0.8012442 :EIG00041: 0.8012442 0.8122366 0.8757762 0.8796810 0.8888576 :EIG00046: 0.8888576 0.8984381 0.8984381 0.9002096 0.9018820 :EIG00051: 0.9102676 0.9102676 0.9148214 0.9190076 0.9235809 :EIG00056: 0.9235809 0.9546210 0.9733570 0.9996708 1.0322766 :EIG00061: 1.0553037 1.0894387 1.1238145 1.1238145 1.1244681 :EIG00066: 1.1298294 1.1298294 1.2248104 1.2978839 1.2978839 :EIG00071: 1.3101558 1.3894712 1.4506745 1.4506745 1.4804027 :EIG00076: 1.5033700 1.5182048 1.5727794 1.6782635 1.6782635 :EIG00081: 1.7022212 1.7506360 1.7506360 1.9064759 1.9474472 :EIG00086: 1.9474472 1.9628253 1.9911065 1.9911065 ******************************************************** :KPT : NUMBER 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 0.449583 2.00000000 :BAN00029: 29 0.402102 0.452597 2.00000000 :BAN00030: 30 0.424952 0.463826 2.00000000 :BAN00031: 31 0.451834 0.479420 2.00000000 :BAN00032: 32 0.466068 0.524986 2.00000000 :BAN00033: 33 0.492443 0.551730 2.00000000 :BAN00034: 34 0.494685 0.587098 1.99780832 :BAN00035: 35 0.522870 0.587098 1.99535364 :BAN00036: 36 0.531917 0.600315 1.77723897 :BAN00037: 37 0.551480 0.708634 0.12227897 :BAN00038: 38 0.553164 0.738273 0.10732009 :BAN00039: 39 0.629167 0.789156 0.00000000 :BAN00040: 40 0.629588 0.801244 0.00000000 :BAN00041: 41 0.792186 0.876427 0.00000000 :BAN00042: 42 0.812237 0.877712 0.00000000 :BAN00043: 43 0.856487 0.883743 0.00000000 Energy to separate low and high energystates: 0.16552 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1144 0.0246 2.0955 4.2792 0.0000 1.2549 1.3123 1.0682 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: 0.0969 -0.1871 6.0591 -3.2692 0.0900 -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: 0.2537 0.3997 0.3156 0.4115 6.0244 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.532065 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0996 0.0103 0.5627 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0285 -0.1474 0.0176 -0.3364 0.0014 -1.4327 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6659 0.4112 0.0982 0.5002 0.0098 0.5114 :VZZ002: EFG INSIDE SPHERE 2 = -0.431923 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 -0.6655 0.1815 -0.5476 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3682 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304128 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: 1.8918 5.0040 0.3809 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3484 0.3605 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.992647 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380277878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211841840 Ry :2S 001: 2S -59.139122768 Ry :2PP001: 2P* -50.841119993 Ry :2P 001: 2P -49.923714015 Ry :3S 001: 3S -5.803680660 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.521 0.000 0.000 -402.521 :1S 002: 1S -152.082569155 Ry :2S 002: 2S -11.711359780 Ry :2PP002: 2P* -8.116766258 Ry :2P 002: 2P -8.049448986 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508281836 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.703 0.000 0.000 -788.703 :1S 004: 1S -2844.632350200 Ry :2S 004: 2S -451.616545241 Ry :2PP004: 2P* -425.830846195 Ry :2P 004: 2P -395.465495929 Ry :3S 004: 3S -95.621459934 Ry :3PP004: 3P* -84.755496732 Ry :3P 004: 3P -78.837015959 Ry :3DD004: 3D* -59.815165883 Ry :3D 004: 3D -58.549008697 Ry :4S 004: 4S -18.327609053 Ry :4PP004: 4P* -14.330820369 Ry :4P 004: 4P -13.073083328 Ry :4DD004: 4D* -6.524743182 Ry :4D 004: 4D -6.306640505 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179020 0.000000 14883.132886 14889.311906 :RTO002: 2 12.232828 0.000000 2355.954020 2368.186848 :RTO003: 3 15.205308 0.000000 304.047016 319.252323 :RTO004: 4 321.394949 0.000000 350518.775213 350840.170162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7215822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189238 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000740 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000449 :DIS : CHARGE DISTANCE ( 0.0031122 for atom 1 spin 1) 0.0008800 :BIG check (qbig,qrms,qtot) 0.104D-02 0.111D-02 0.880D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73987 DISTAN 0.163D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.138D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.483D+00 :INFO : Block 3 0.167D+01 :INFO : Block 4 0.335D+01 :INFO : Block 5 0.408D+01 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9896 Expected 0.0031 Next 0.1193 All 0.9890 :INFO : Bounds 0.102D+00 0.200D+00 0.838D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 0.990 PRED 0.003 NEXT 0.119 :INFO : DMIXM and Projections 0.102D+00 0.119D+00 :DIRP : |BROYD|= 0.711D-02 |PRATT|= 0.808D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.180D-01 |PRATT|= 0.372D-02 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188422 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.671 0.000 0.000 45.671 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.621 0.000 0.000 127.621 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.671 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.621 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.671000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.621000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51678E+00 :EFG001: EFG = 1.40701 *10**21 V / m**2 V20 TOT/SRF= 1.21851 -0.07542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70350 0.00000 0.00000 -0.70350 0.00000 0.00000 0.00000 -0.70350 0.00000 0.00000 -0.70350 0.00000 0.00000 0.00000 1.40701 0.00000 0.00000 1.40701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.52350 *10**21 V / m**2 V20 TOT/SRF= -0.45337 -0.04967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26175 0.00000 0.00000 0.26175 0.00000 0.00000 0.00000 0.26175 0.00000 0.00000 0.26175 0.00000 0.00000 0.00000 -0.52350 0.00000 0.00000 -0.52350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22721 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22721 0.00000 0.00000 1.22721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10372E+00 :EFG004: EFG = 0.99397 *10**21 V / m**2 V20 TOT/SRF= 0.86081 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49699 0.00000 0.00000 -0.49699 0.00000 0.00000 0.00000 -0.49699 0.00000 0.00000 -0.49699 0.00000 0.00000 0.00000 0.99397 0.00000 0.00000 0.99397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.525 0.000 0.000 445.525 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 918.867 0.000 0.000 918.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127071E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127071E-02 :DEN : DENSITY INTEGRALS = -15949.609899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22449 -0.84270 v5,v5c,v5x -1.20980 -0.39533 -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 0.35854 1.00370 -0.64516 v5,v5c,v5x 0.35854 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174358 -3.3174358 -3.3123309 -3.3123309 -3.3024427 :EIG00006: -3.3012938 -1.6920340 -1.6745902 -0.7684397 -0.6608809 :EIG00011: -0.5037378 -0.5037378 -0.4789001 -0.4687095 -0.4687095 :EIG00016: -0.3801890 -0.2202283 -0.1127748 0.2688260 0.3088982 :EIG00021: 0.3140694 0.3301432 0.3301432 0.3444376 0.3444376 :EIG00026: 0.3574054 0.4019545 0.4069204 0.4069204 0.4517090 :EIG00031: 0.4517090 0.5189109 0.5515142 0.5820591 0.5865765 :EIG00036: 0.5865765 0.6061478 0.7365552 0.7878613 0.8011183 :EIG00041: 0.8011183 0.8121818 0.8756719 0.8795314 0.8887054 :EIG00046: 0.8887054 0.8983106 0.8983106 0.9000693 0.9017651 :EIG00051: 0.9101291 0.9101291 0.9148279 0.9188628 0.9234224 :EIG00056: 0.9234224 0.9545214 0.9732530 0.9995775 1.0322210 :EIG00061: 1.0552012 1.0894325 1.1238045 1.1238045 1.1243894 :EIG00066: 1.1298134 1.1298134 1.2247666 1.2978291 1.2978291 :EIG00071: 1.3101222 1.3894755 1.4506579 1.4506579 1.4803981 :EIG00076: 1.5034561 1.5181822 1.5727208 1.6782716 1.6782716 :EIG00081: 1.7022982 1.7505629 1.7505629 1.9064858 1.9474056 :EIG00086: 1.9474056 1.9628544 1.9911370 1.9911370 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383695 0.449571 2.00000000 :BAN00029: 29 0.401978 0.452500 2.00000000 :BAN00030: 30 0.424840 0.463697 2.00000000 :BAN00031: 31 0.451709 0.479273 2.00000000 :BAN00032: 32 0.465950 0.524869 2.00000000 :BAN00033: 33 0.492305 0.551514 2.00000000 :BAN00034: 34 0.494537 0.586981 1.99780415 :BAN00035: 35 0.522699 0.586981 1.99530855 :BAN00036: 36 0.531744 0.600186 1.77758207 :BAN00037: 37 0.551388 0.708522 0.12213941 :BAN00038: 38 0.553056 0.738207 0.10716582 :BAN00039: 39 0.628951 0.789054 0.00000000 :BAN00040: 40 0.629373 0.801118 0.00000000 :BAN00041: 41 0.792056 0.876283 0.00000000 :BAN00042: 42 0.812182 0.877577 0.00000000 :BAN00043: 43 0.856382 0.883609 0.00000000 Energy to separate low and high energystates: 0.16561 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08477 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65272 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1163 0.0246 2.0955 4.2791 0.0000 1.2552 1.3126 1.0688 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: 0.0969 -0.1870 6.0591 -3.2695 0.0900 -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: 0.2537 0.3996 0.3155 0.4114 6.0263 0.5062 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.534017 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0169 0.0238 0.0227 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: 1.0286 -0.1473 0.0176 -0.3367 0.0014 -1.4331 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6658 0.4112 0.0981 0.5001 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.433621 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 4.4929 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3933 4.3114 0.3252 0.0162 0.3682 0.0041 0.3560 :VZZ003: EFG INSIDE SPHERE 3 = 1.303477 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3484 0.3604 0.3454 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.987716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389239046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8536583957 = 26.166686039 sum_i Sigma_oo(i)*n(i)/2= 81.8251401757 *n/2= 81.8378206978 :EORB -0.585661107518 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212523351 Ry :2S 001: 2S -59.139883636 Ry :2PP001: 2P* -50.841878766 Ry :2P 001: 2P -49.924472821 Ry :3S 001: 3S -5.804032950 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.106 0.000 0.000 -401.106 :1S 002: 1S -152.082904619 Ry :2S 002: 2S -11.711605846 Ry :2PP002: 2P* -8.117019443 Ry :2P 002: 2P -8.049701713 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508440600 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.120 0.000 0.000 -791.120 :1S 004: 1S -2844.632555439 Ry :2S 004: 2S -451.616749423 Ry :2PP004: 2P* -425.831050746 Ry :2P 004: 2P -395.465700355 Ry :3S 004: 3S -95.621657687 Ry :3PP004: 3P* -84.755694851 Ry :3P 004: 3P -78.837213560 Ry :3DD004: 3D* -59.815364708 Ry :3D 004: 3D -58.549207367 Ry :4S 004: 4S -18.327785392 Ry :4PP004: 4P* -14.330995295 Ry :4P 004: 4P -13.073256453 Ry :4DD004: 4D* -6.524912270 Ry :4D 004: 4D -6.306808955 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.177340 0.000000 14883.139914 14889.317254 :RTO002: 2 12.233761 0.000000 2355.955198 2368.188959 :RTO003: 3 15.205470 0.000000 304.047023 319.252493 :RTO004: 4 321.397509 0.000000 350518.780031 350840.177539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188422 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001225 :DIS : CHARGE DISTANCE ( 0.0001225 for atom 4 spin 1) 0.0000741 :BIG check (qbig,qrms,qtot) 0.408D-04 0.563D-04 0.741D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74239 DISTAN 0.481D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.110D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.211D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.2166 Expected 0.1193 Next 0.9976 All 0.0970 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 0.217 PRED 0.119 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.206D-03 ANGLE= 3.0 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.352D-03 ANGLE= 4.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.521082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.419 0.000 0.000 44.419 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.747 0.000 0.000 127.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.419 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.419000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.747000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40740 *10**21 V / m**2 V20 TOT/SRF= 1.21884 -0.07543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70370 0.00000 0.00000 -0.70370 0.00000 0.00000 0.00000 -0.70370 0.00000 0.00000 -0.70370 0.00000 0.00000 0.00000 1.40740 0.00000 0.00000 1.40740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52352 *10**21 V / m**2 V20 TOT/SRF= -0.45338 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26176 0.00000 0.00000 0.26176 0.00000 0.00000 0.00000 0.26176 0.00000 0.00000 0.26176 0.00000 0.00000 0.00000 -0.52352 0.00000 0.00000 -0.52352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22713 *10**21 V / m**2 V20 TOT/SRF= 1.06272 -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 -0.61356 0.00000 0.00000 -0.61356 0.00000 0.00000 0.00000 -0.61356 0.00000 0.00000 -0.61356 0.00000 0.00000 0.00000 1.22713 0.00000 0.00000 1.22713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10372E+00 :EFG004: EFG = 0.99399 *10**21 V / m**2 V20 TOT/SRF= 0.86082 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49699 0.00000 0.00000 -0.49699 0.00000 0.00000 0.00000 -0.49699 0.00000 0.00000 -0.49699 0.00000 0.00000 0.00000 0.99399 0.00000 0.00000 0.99399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.603 0.000 0.000 445.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.601 0.000 0.000 918.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749494E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749494E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127062E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127062E-02 :DEN : DENSITY INTEGRALS = -15949.611912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22450 -0.39534 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22450 -0.84270 v5,v5c,v5x -1.20981 -0.39534 -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 0.35854 1.00369 -0.64516 v5,v5c,v5x 0.35854 1.00369 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174393 -3.3174393 -3.3123343 -3.3123343 -3.3024480 :EIG00006: -3.3012992 -1.6920252 -1.6745814 -0.7684327 -0.6608730 :EIG00011: -0.5037304 -0.5037304 -0.4788938 -0.4687021 -0.4687021 :EIG00016: -0.3801836 -0.2202364 -0.1127833 0.2688259 0.3088918 :EIG00021: 0.3140761 0.3301486 0.3301486 0.3444304 0.3444304 :EIG00026: 0.3574043 0.4019478 0.4069129 0.4069129 0.4517159 :EIG00031: 0.4517159 0.5189052 0.5515092 0.5820546 0.5865699 :EIG00036: 0.5865699 0.6061435 0.7365537 0.7878620 0.8011132 :EIG00041: 0.8011132 0.8121866 0.8756665 0.8795446 0.8887184 :EIG00046: 0.8887184 0.8983223 0.8983223 0.9000817 0.9017745 :EIG00051: 0.9101420 0.9101420 0.9148254 0.9188749 0.9234360 :EIG00056: 0.9234360 0.9545258 0.9732621 0.9995817 1.0322269 :EIG00061: 1.0552066 1.0894312 1.1238030 1.1238030 1.1243903 :EIG00066: 1.1298147 1.1298147 1.2247653 1.2978294 1.2978294 :EIG00071: 1.3101235 1.3894731 1.4506557 1.4506557 1.4803915 :EIG00076: 1.5034486 1.5181773 1.5727207 1.6782681 1.6782681 :EIG00081: 1.7022914 1.7505636 1.7505636 1.9064839 1.9474034 :EIG00086: 1.9474034 1.9628512 1.9911334 1.9911334 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383689 0.449565 2.00000000 :BAN00029: 29 0.401972 0.452504 2.00000000 :BAN00030: 30 0.424841 0.463703 2.00000000 :BAN00031: 31 0.451716 0.479267 2.00000000 :BAN00032: 32 0.465944 0.524863 2.00000000 :BAN00033: 33 0.492300 0.551509 2.00000000 :BAN00034: 34 0.494531 0.586975 1.99780742 :BAN00035: 35 0.522693 0.586975 1.99531802 :BAN00036: 36 0.531739 0.600182 1.77758191 :BAN00037: 37 0.551383 0.708519 0.12214127 :BAN00038: 38 0.553051 0.738205 0.10716669 :BAN00039: 39 0.628946 0.789051 0.00000000 :BAN00040: 40 0.629368 0.801113 0.00000000 :BAN00041: 41 0.792052 0.876296 0.00000000 :BAN00042: 42 0.812187 0.877587 0.00000000 :BAN00043: 43 0.856389 0.883619 0.00000000 Energy to separate low and high energystates: 0.16560 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08477 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1192 0.0246 2.0954 4.2791 0.0000 1.2500 1.3172 1.0700 2.4821 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1870 6.0591 -3.2696 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0292 0.5059 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.792883 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5622 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1473 0.0176 -0.3367 0.0014 -1.4331 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.411013 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418728 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3113 0.3251 0.0161 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305662 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446051 :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 0.3807 0.1626 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3457 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.996330 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390832600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212521693 Ry :2S 001: 2S -59.139881632 Ry :2PP001: 2P* -50.841876710 Ry :2P 001: 2P -49.924470771 Ry :3S 001: 3S -5.804036546 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.156 0.000 0.000 -401.156 :1S 002: 1S -152.082912406 Ry :2S 002: 2S -11.711613391 Ry :2PP002: 2P* -8.117027008 Ry :2P 002: 2P -8.049709278 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508426942 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.893 0.000 0.000 -790.893 :1S 004: 1S -2844.632526308 Ry :2S 004: 2S -451.616721761 Ry :2PP004: 2P* -425.831022769 Ry :2P 004: 2P -395.465672490 Ry :3S 004: 3S -95.621633083 Ry :3PP004: 3P* -84.755670084 Ry :3P 004: 3P -78.837188983 Ry :3DD004: 3D* -59.815339667 Ry :3D 004: 3D -58.549182388 Ry :4S 004: 4S -18.327766365 Ry :4PP004: 4P* -14.330976548 Ry :4P 004: 4P -13.073238083 Ry :4DD004: 4D* -6.524894697 Ry :4D 004: 4D -6.306791512 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174916 0.000000 14883.139913 14889.314829 :RTO002: 2 12.232805 0.000000 2355.955174 2368.187979 :RTO003: 3 15.205408 0.000000 304.047017 319.252426 :RTO004: 4 321.395697 0.000000 350518.779016 350840.174714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7155483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8730289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187281 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000928 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001054 :DIS : CHARGE DISTANCE ( 0.0023144 for atom 1 spin 1) 0.0007721 :BIG check (qbig,qrms,qtot) 0.771D-03 0.845D-03 0.772D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74216 DISTAN 0.130D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.114D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.160D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 7.5243 Expected 0.9976 Next 0.1148 All 8.4892 :INFO : Bounds 0.501D-01 0.200D+00 0.871D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.957 RED 7.524 PRED 0.998 NEXT 0.115 :INFO : DMIXM and Projections 0.501D-01 0.115D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.278D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.456D-03 |PRATT|= 0.149D-02 ANGLE= 65.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.447 0.000 0.000 44.447 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.708 0.000 0.000 127.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.447 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.708000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40705 *10**21 V / m**2 V20 TOT/SRF= 1.21854 -0.07542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70353 0.00000 0.00000 -0.70353 0.00000 0.00000 0.00000 -0.70353 0.00000 0.00000 -0.70353 0.00000 0.00000 0.00000 1.40705 0.00000 0.00000 1.40705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52372 *10**21 V / m**2 V20 TOT/SRF= -0.45355 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26186 0.00000 0.00000 0.26186 0.00000 0.00000 0.00000 0.26186 0.00000 0.00000 0.26186 0.00000 0.00000 0.00000 -0.52372 0.00000 0.00000 -0.52372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22708 *10**21 V / m**2 V20 TOT/SRF= 1.06268 -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 -0.61354 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 = 0.10372E+00 :EFG004: EFG = 0.99524 *10**21 V / m**2 V20 TOT/SRF= 0.86190 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49762 0.00000 0.00000 -0.49762 0.00000 0.00000 0.00000 -0.49762 0.00000 0.00000 -0.49762 0.00000 0.00000 0.00000 0.99524 0.00000 0.00000 0.99524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.592 0.000 0.000 445.592 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.709 0.000 0.000 918.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749488E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127049E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127049E-02 :DEN : DENSITY INTEGRALS = -15949.612077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22449 -0.84270 v5,v5c,v5x -1.20980 -0.39533 -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 0.35854 1.00369 -0.64516 v5,v5c,v5x 0.35854 1.00369 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174241 -3.3174241 -3.3123191 -3.3123191 -3.3024350 :EIG00006: -3.3012861 -1.6920285 -1.6745847 -0.7684357 -0.6608765 :EIG00011: -0.5037332 -0.5037332 -0.4788965 -0.4687049 -0.4687049 :EIG00016: -0.3801859 -0.2202324 -0.1127783 0.2688278 0.3088974 :EIG00021: 0.3140733 0.3301462 0.3301462 0.3444376 0.3444376 :EIG00026: 0.3574072 0.4019595 0.4069185 0.4069185 0.4517133 :EIG00031: 0.4517133 0.5189137 0.5515226 0.5820620 0.5865798 :EIG00036: 0.5865798 0.6061578 0.7365556 0.7878634 0.8011206 :EIG00041: 0.8011206 0.8121845 0.8756753 0.8795396 0.8887137 :EIG00046: 0.8887137 0.8983180 0.8983180 0.9000771 0.9017712 :EIG00051: 0.9101373 0.9101373 0.9148268 0.9188706 0.9234312 :EIG00056: 0.9234312 0.9545243 0.9732592 0.9995804 1.0322245 :EIG00061: 1.0552045 1.0894324 1.1238041 1.1238041 1.1243907 :EIG00066: 1.1298140 1.1298140 1.2247666 1.2978301 1.2978301 :EIG00071: 1.3101230 1.3894746 1.4506574 1.4506574 1.4803971 :EIG00076: 1.5034515 1.5181809 1.5727211 1.6782705 1.6782705 :EIG00081: 1.7022947 1.7505641 1.7505641 1.9064849 1.9474052 :EIG00086: 1.9474052 1.9628523 1.9911349 1.9911349 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383696 0.449571 2.00000000 :BAN00029: 29 0.401983 0.452503 2.00000000 :BAN00030: 30 0.424843 0.463701 2.00000000 :BAN00031: 31 0.451713 0.479279 2.00000000 :BAN00032: 32 0.465954 0.524872 2.00000000 :BAN00033: 33 0.492308 0.551523 2.00000000 :BAN00034: 34 0.494542 0.586985 1.99780320 :BAN00035: 35 0.522704 0.586985 1.99530754 :BAN00036: 36 0.531749 0.600189 1.77758020 :BAN00037: 37 0.551391 0.708525 0.12214089 :BAN00038: 38 0.553059 0.738208 0.10716817 :BAN00039: 39 0.628958 0.789056 0.00000000 :BAN00040: 40 0.629381 0.801121 0.00000000 :BAN00041: 41 0.792059 0.876291 0.00000000 :BAN00042: 42 0.812185 0.877584 0.00000000 :BAN00043: 43 0.856387 0.883616 0.00000000 Energy to separate low and high energystates: 0.16561 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08478 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1191 0.0246 2.0954 4.2791 0.0000 1.2500 1.3172 1.0699 2.4821 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1870 6.0591 -3.2695 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0292 0.5059 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.792794 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5622 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1473 0.0176 -0.3367 0.0014 -1.4331 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.411073 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418736 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3113 0.3251 0.0161 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305634 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446062 :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 0.3807 0.1626 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3457 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.996314 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390531669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212501406 Ry :2S 001: 2S -59.139859609 Ry :2PP001: 2P* -50.841854769 Ry :2P 001: 2P -49.924448825 Ry :3S 001: 3S -5.804021363 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.141 0.000 0.000 -401.141 :1S 002: 1S -152.082900969 Ry :2S 002: 2S -11.711603655 Ry :2PP002: 2P* -8.117017137 Ry :2P 002: 2P -8.049699416 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508432774 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.979 0.000 0.000 -790.979 :1S 004: 1S -2844.632537647 Ry :2S 004: 2S -451.616732413 Ry :2PP004: 2P* -425.831033566 Ry :2P 004: 2P -395.465683236 Ry :3S 004: 3S -95.621642393 Ry :3PP004: 3P* -84.755679465 Ry :3P 004: 3P -78.837198283 Ry :3DD004: 3D* -59.815349166 Ry :3D 004: 3D -58.549191860 Ry :4S 004: 4S -18.327773434 Ry :4PP004: 4P* -14.330983512 Ry :4P 004: 4P -13.073244903 Ry :4DD004: 4D* -6.524901217 Ry :4D 004: 4D -6.306797983 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174927 0.000000 14883.139748 14889.314675 :RTO002: 2 12.232776 0.000000 2355.955162 2368.187939 :RTO003: 3 15.205418 0.000000 304.047020 319.252438 :RTO004: 4 321.395911 0.000000 350518.779400 350840.175310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7156290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187361 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000991 :DIS : CHARGE DISTANCE ( 0.0022404 for atom 1 spin 1) 0.0007495 :BIG check (qbig,qrms,qtot) 0.747D-03 0.819D-03 0.749D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74221 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9840 Expected 0.1148 Next 0.0873 All 0.9740 :INFO : Bounds 0.515D-01 0.200D+00 0.115D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.958 RED 0.984 PRED 0.115 NEXT 0.087 :INFO : DMIXM and Projections 0.515D-01 0.873D-01 :DIRP : |BROYD|= 0.908D-03 |PRATT|= 0.284D-03 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.149D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.451 0.000 0.000 44.451 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.730 0.000 0.000 127.730 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.451 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.730000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51669E+00 :EFG001: EFG = 1.40306 *10**21 V / m**2 V20 TOT/SRF= 1.21508 -0.07552 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70153 0.00000 0.00000 -0.70153 0.00000 0.00000 0.00000 -0.70153 0.00000 0.00000 -0.70153 0.00000 0.00000 0.00000 1.40306 0.00000 0.00000 1.40306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52419 *10**21 V / m**2 V20 TOT/SRF= -0.45396 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26210 0.00000 0.00000 0.26210 0.00000 0.00000 0.00000 0.26210 0.00000 0.00000 0.26210 0.00000 0.00000 0.00000 -0.52419 0.00000 0.00000 -0.52419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66568E+00 :EFG003: EFG = 1.22669 *10**21 V / m**2 V20 TOT/SRF= 1.06234 -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 -0.61334 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 1.22669 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 = 0.10374E+00 :EFG004: EFG = 0.99516 *10**21 V / m**2 V20 TOT/SRF= 0.86183 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49758 0.00000 0.00000 -0.49758 0.00000 0.00000 0.00000 -0.49758 0.00000 0.00000 -0.49758 0.00000 0.00000 0.00000 0.99516 0.00000 0.00000 0.99516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.146 0.000 0.000 446.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.490 0.000 0.000 917.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127018E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127018E-02 :DEN : DENSITY INTEGRALS = -15949.619181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22455 -0.39540 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61814 0.22455 -0.84269 v5,v5c,v5x -1.20986 -0.39540 -0.81446 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35851 1.00366 -0.64515 v5,v5c,v5x 0.35851 1.00366 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174886 -3.3174886 -3.3123836 -3.3123836 -3.3024827 :EIG00006: -3.3013338 -1.6919831 -1.6745393 -0.7683962 -0.6608324 :EIG00011: -0.5036928 -0.5036928 -0.4788620 -0.4686645 -0.4686645 :EIG00016: -0.3801567 -0.2202791 -0.1128240 0.2688231 0.3088600 :EIG00021: 0.3141119 0.3301767 0.3301767 0.3443879 0.3443879 :EIG00026: 0.3573928 0.4018870 0.4068709 0.4068709 0.4517506 :EIG00031: 0.4517506 0.5188687 0.5514527 0.5820289 0.5865245 :EIG00036: 0.5865245 0.6060890 0.7365488 0.7878654 0.8010846 :EIG00041: 0.8010846 0.8122101 0.8756220 0.8796040 0.8887765 :EIG00046: 0.8887765 0.8983744 0.8983744 0.9001370 0.9018168 :EIG00051: 0.9101987 0.9101987 0.9148138 0.9189293 0.9234963 :EIG00056: 0.9234963 0.9545518 0.9733001 0.9996050 1.0322532 :EIG00061: 1.0552366 1.0894234 1.1237954 1.1237954 1.1243999 :EIG00066: 1.1298207 1.1298207 1.2247615 1.2978323 1.2978323 :EIG00071: 1.3101314 1.3894612 1.4506455 1.4506455 1.4803531 :EIG00076: 1.5034138 1.5181561 1.5727264 1.6782489 1.6782489 :EIG00081: 1.7022543 1.7505703 1.7505703 1.9064747 1.9473964 :EIG00086: 1.9473964 1.9628377 1.9911164 1.9911164 ******************************************************** :KPT : NUMBER 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 0.449530 2.00000000 :BAN00029: 29 0.401911 0.452520 2.00000000 :BAN00030: 30 0.424841 0.463734 2.00000000 :BAN00031: 31 0.451751 0.479215 2.00000000 :BAN00032: 32 0.465901 0.524827 2.00000000 :BAN00033: 33 0.492272 0.551453 2.00000000 :BAN00034: 34 0.494484 0.586930 1.99783366 :BAN00035: 35 0.522644 0.586930 1.99538883 :BAN00036: 36 0.531701 0.600161 1.77742951 :BAN00037: 37 0.551343 0.708494 0.12216542 :BAN00038: 38 0.553010 0.738196 0.10718258 :BAN00039: 39 0.628897 0.789034 0.00000000 :BAN00040: 40 0.629319 0.801085 0.00000000 :BAN00041: 41 0.792029 0.876352 0.00000000 :BAN00042: 42 0.812210 0.877633 0.00000000 :BAN00043: 43 0.856422 0.883663 0.00000000 Energy to separate low and high energystates: 0.16555 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08474 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1194 0.0246 2.0954 4.2791 0.0000 1.2499 1.3172 1.0700 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: 0.0969 -0.1870 6.0591 -3.2696 0.0900 -0.1328 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: 0.2536 0.4000 0.3155 0.4118 6.0294 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.794967 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5622 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3367 0.0014 -1.4330 0.0004 -1.9345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.410263 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418671 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305959 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445975 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-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 0.3483 0.3603 0.3457 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.997320 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391437457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212540838 Ry :2S 001: 2S -59.139899885 Ry :2PP001: 2P* -50.841894656 Ry :2P 001: 2P -49.924488751 Ry :3S 001: 3S -5.804079122 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.508 0.000 0.000 -401.508 :1S 002: 1S -152.082933150 Ry :2S 002: 2S -11.711637607 Ry :2PP002: 2P* -8.117050951 Ry :2P 002: 2P -8.049733242 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508366867 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.944 0.000 0.000 -789.944 :1S 004: 1S -2844.632410528 Ry :2S 004: 2S -451.616611048 Ry :2PP004: 2P* -425.830910966 Ry :2P 004: 2P -395.465561074 Ry :3S 004: 3S -95.621533082 Ry :3PP004: 3P* -84.755569515 Ry :3P 004: 3P -78.837089080 Ry :3DD004: 3D* -59.815238132 Ry :3D 004: 3D -58.549081069 Ry :4S 004: 4S -18.327686387 Ry :4PP004: 4P* -14.330897589 Ry :4P 004: 4P -13.073160497 Ry :4DD004: 4D* -6.524820024 Ry :4D 004: 4D -6.306717313 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175115 0.000000 14883.139873 14889.314987 :RTO002: 2 12.232831 0.000000 2355.955042 2368.187873 :RTO003: 3 15.205325 0.000000 304.046999 319.252324 :RTO004: 4 321.393649 0.000000 350518.775299 350840.168948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001615 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001853 :DIS : CHARGE DISTANCE ( 0.0024002 for atom 1 spin 1) 0.0008432 :BIG check (qbig,qrms,qtot) 0.800D-03 0.881D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74126 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.118D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.150D+01 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0545 Expected 0.0873 Next 0.0546 All 1.0673 :INFO : Bounds 0.482D-01 0.200D+00 0.183D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.964 RED 1.054 PRED 0.087 NEXT 0.055 :INFO : DMIXM and Projections 0.482D-01 0.546D-01 :DIRP : |BROYD|= 0.436D-03 |PRATT|= 0.278D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.149D-02 ANGLE= 116.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.638 0.000 0.000 44.638 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 44.638 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 44.638000000 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 -------- --------- :ITE188:188. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51668E+00 :EFG001: EFG = 1.39936 *10**21 V / m**2 V20 TOT/SRF= 1.21188 -0.07557 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69968 0.00000 0.00000 -0.69968 0.00000 0.00000 0.00000 -0.69968 0.00000 0.00000 -0.69968 0.00000 0.00000 0.00000 1.39936 0.00000 0.00000 1.39936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52428 *10**21 V / m**2 V20 TOT/SRF= -0.45404 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26214 0.00000 0.00000 0.26214 0.00000 0.00000 0.00000 0.26214 0.00000 0.00000 0.26214 0.00000 0.00000 0.00000 -0.52428 0.00000 0.00000 -0.52428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66567E+00 :EFG003: EFG = 1.22662 *10**21 V / m**2 V20 TOT/SRF= 1.06228 -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 -0.61331 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 1.22662 0.00000 0.00000 1.22662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10374E+00 :EFG004: EFG = 0.99389 *10**21 V / m**2 V20 TOT/SRF= 0.86073 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49695 0.00000 0.00000 -0.49695 0.00000 0.00000 0.00000 -0.49695 0.00000 0.00000 -0.49695 0.00000 0.00000 0.00000 0.99389 0.00000 0.00000 0.99389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.223 0.000 0.000 446.223 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.477 0.000 0.000 917.477 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749437E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749437E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :DEN : DENSITY INTEGRALS = -15949.619702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22455 -0.39542 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61814 0.22455 -0.84269 v5,v5c,v5x -1.20987 -0.39542 -0.81446 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35850 1.00364 -0.64514 v5,v5c,v5x 0.35850 1.00364 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175088 -3.3175088 -3.3124037 -3.3124037 -3.3024843 :EIG00006: -3.3013354 -1.6919799 -1.6745358 -0.7683994 -0.6608378 :EIG00011: -0.5036915 -0.5036915 -0.4788600 -0.4686627 -0.4686627 :EIG00016: -0.3801573 -0.2202873 -0.1128317 0.2688150 0.3088537 :EIG00021: 0.3141076 0.3301723 0.3301723 0.3443802 0.3443802 :EIG00026: 0.3573835 0.4018672 0.4068624 0.4068624 0.4517456 :EIG00031: 0.4517456 0.5188662 0.5514316 0.5820257 0.5865152 :EIG00036: 0.5865152 0.6060675 0.7365442 0.7878652 0.8010781 :EIG00041: 0.8010781 0.8122135 0.8756074 0.8796106 0.8887835 :EIG00046: 0.8887835 0.8983815 0.8983815 0.9001445 0.9018219 :EIG00051: 0.9102066 0.9102066 0.9148100 0.9189359 0.9235039 :EIG00056: 0.9235039 0.9545513 0.9733049 0.9996043 1.0322570 :EIG00061: 1.0552367 1.0894195 1.1237908 1.1237908 1.1243973 :EIG00066: 1.1298183 1.1298183 1.2247563 1.2978290 1.2978290 :EIG00071: 1.3101296 1.3894566 1.4506401 1.4506401 1.4803441 :EIG00076: 1.5034083 1.5181503 1.5727223 1.6782427 1.6782427 :EIG00081: 1.7022462 1.7505653 1.7505653 1.9064721 1.9473911 :EIG00086: 1.9473911 1.9628331 1.9911118 1.9911118 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383647 0.449520 2.00000000 :BAN00029: 29 0.401891 0.452514 2.00000000 :BAN00030: 30 0.424833 0.463729 2.00000000 :BAN00031: 31 0.451746 0.479200 2.00000000 :BAN00032: 32 0.465892 0.524824 2.00000000 :BAN00033: 33 0.492264 0.551432 2.00000000 :BAN00034: 34 0.494473 0.586921 1.99784095 :BAN00035: 35 0.522631 0.586921 1.99540657 :BAN00036: 36 0.531692 0.600158 1.77736289 :BAN00037: 37 0.551331 0.708488 0.12218692 :BAN00038: 38 0.552999 0.738190 0.10720266 :BAN00039: 39 0.628881 0.789030 0.00000000 :BAN00040: 40 0.629304 0.801078 0.00000000 :BAN00041: 41 0.792023 0.876358 0.00000000 :BAN00042: 42 0.812213 0.877637 0.00000000 :BAN00043: 43 0.856426 0.883669 0.00000000 Energy to separate low and high energystates: 0.16554 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08473 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1194 0.0246 2.0954 4.2791 0.0000 1.2499 1.3172 1.0700 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: 0.0969 -0.1871 6.0591 -3.2696 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0294 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.799579 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5622 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3367 0.0014 -1.4330 0.0004 -1.9345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.410004 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418680 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306002 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445956 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-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 0.3483 0.3603 0.3456 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.997544 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391920139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212552680 Ry :2S 001: 2S -59.139914731 Ry :2PP001: 2P* -50.841909179 Ry :2P 001: 2P -49.924503301 Ry :3S 001: 3S -5.804093383 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.559 0.000 0.000 -401.559 :1S 002: 1S -152.082940195 Ry :2S 002: 2S -11.711644064 Ry :2PP002: 2P* -8.117057458 Ry :2P 002: 2P -8.049739747 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508371883 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.931 0.000 0.000 -789.931 :1S 004: 1S -2844.632389346 Ry :2S 004: 2S -451.616590926 Ry :2PP004: 2P* -425.830890617 Ry :2P 004: 2P -395.465540806 Ry :3S 004: 3S -95.621515250 Ry :3PP004: 3P* -84.755551560 Ry :3P 004: 3P -78.837071273 Ry :3DD004: 3D* -59.815219968 Ry :3D 004: 3D -58.549062953 Ry :4S 004: 4S -18.327673278 Ry :4PP004: 4P* -14.330884735 Ry :4P 004: 4P -13.073147982 Ry :4DD004: 4D* -6.524808244 Ry :4D 004: 4D -6.306705651 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175104 0.000000 14883.140059 14889.315163 :RTO002: 2 12.232825 0.000000 2355.955009 2368.187834 :RTO003: 3 15.205329 0.000000 304.046999 319.252328 :RTO004: 4 321.393054 0.000000 350518.774266 350840.167320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019224 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001558 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002118 :DIS : CHARGE DISTANCE ( 0.0024450 for atom 1 spin 1) 0.0008637 :BIG check (qbig,qrms,qtot) 0.815D-03 0.899D-03 0.864D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74087 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.122D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0315 Expected 0.0546 Next 0.0263 All 1.0311 :INFO : Bounds 0.468D-01 0.200D+00 0.380D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 1.032 PRED 0.055 NEXT 0.026 :INFO : DMIXM and Projections 0.468D-01 0.263D-01 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.278D-03 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.149D-02 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.664 0.000 0.000 44.664 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 44.664 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 44.664000000 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 -------- --------- :ITE189:189. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51669E+00 :EFG001: EFG = 1.39305 *10**21 V / m**2 V20 TOT/SRF= 1.20642 -0.07564 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69653 0.00000 0.00000 -0.69653 0.00000 0.00000 0.00000 -0.69653 0.00000 0.00000 -0.69653 0.00000 0.00000 0.00000 1.39305 0.00000 0.00000 1.39305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52443 *10**21 V / m**2 V20 TOT/SRF= -0.45417 -0.04969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26221 0.00000 0.00000 0.26221 0.00000 0.00000 0.00000 0.26221 0.00000 0.00000 0.26221 0.00000 0.00000 0.00000 -0.52443 0.00000 0.00000 -0.52443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22660 *10**21 V / m**2 V20 TOT/SRF= 1.06227 -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 -0.61330 0.00000 0.00000 -0.61330 0.00000 0.00000 0.00000 -0.61330 0.00000 0.00000 -0.61330 0.00000 0.00000 0.00000 1.22660 0.00000 0.00000 1.22660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10373E+00 :EFG004: EFG = 0.99211 *10**21 V / m**2 V20 TOT/SRF= 0.85919 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49606 0.00000 0.00000 -0.49606 0.00000 0.00000 0.00000 -0.49606 0.00000 0.00000 -0.49606 0.00000 0.00000 0.00000 0.99211 0.00000 0.00000 0.99211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.187 0.000 0.000 446.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.896 0.000 0.000 917.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641063E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641063E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749438E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127037E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127037E-02 :DEN : DENSITY INTEGRALS = -15949.617546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22453 -0.39542 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61815 0.22453 -0.84268 v5,v5c,v5x -1.20988 -0.39542 -0.81446 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175277 -3.3175277 -3.3124227 -3.3124227 -3.3024724 :EIG00006: -3.3013235 -1.6919909 -1.6745464 -0.7684183 -0.6608616 :EIG00011: -0.5037037 -0.5037037 -0.4788692 -0.4686740 -0.4686740 :EIG00016: -0.3801689 -0.2202862 -0.1128292 0.2688020 0.3088554 :EIG00021: 0.3140876 0.3301546 0.3301546 0.3443823 0.3443823 :EIG00026: 0.3573712 0.4018523 0.4068630 0.4068630 0.4517245 :EIG00031: 0.4517245 0.5188755 0.5514128 0.5820307 0.5865153 :EIG00036: 0.5865153 0.6060474 0.7365386 0.7878634 0.8010783 :EIG00041: 0.8010783 0.8122096 0.8755968 0.8795977 0.8887720 :EIG00046: 0.8887720 0.8983723 0.8983723 0.9001349 0.9018136 :EIG00051: 0.9101968 0.9101968 0.9148074 0.9189250 0.9234922 :EIG00056: 0.9234922 0.9545409 0.9732970 0.9995945 1.0322525 :EIG00061: 1.0552255 1.0894148 1.1237852 1.1237852 1.1243902 :EIG00066: 1.1298111 1.1298111 1.2247492 1.2978225 1.2978225 :EIG00071: 1.3101235 1.3894528 1.4506345 1.4506345 1.4803422 :EIG00076: 1.5034118 1.5181490 1.5727136 1.6782383 1.6782383 :EIG00081: 1.7022451 1.7505547 1.7505547 1.9064706 1.9473854 :EIG00086: 1.9473854 1.9628300 1.9911098 1.9911098 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383633 0.449517 2.00000000 :BAN00029: 29 0.401876 0.452497 2.00000000 :BAN00030: 30 0.424818 0.463707 2.00000000 :BAN00031: 31 0.451725 0.479191 2.00000000 :BAN00032: 32 0.465892 0.524833 2.00000000 :BAN00033: 33 0.492261 0.551413 2.00000000 :BAN00034: 34 0.494468 0.586921 1.99784520 :BAN00035: 35 0.522625 0.586921 1.99541450 :BAN00036: 36 0.531690 0.600161 1.77727306 :BAN00037: 37 0.551322 0.708485 0.12221935 :BAN00038: 38 0.552992 0.738184 0.10723534 :BAN00039: 39 0.628871 0.789030 0.00000000 :BAN00040: 40 0.629294 0.801078 0.00000000 :BAN00041: 41 0.792023 0.876346 0.00000000 :BAN00042: 42 0.812210 0.877627 0.00000000 :BAN00043: 43 0.856419 0.883660 0.00000000 Energy to separate low and high energystates: 0.16554 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08474 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1194 0.0246 2.0954 4.2791 0.0000 1.2498 1.3173 1.0701 2.4822 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1870 6.0591 -3.2696 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0295 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.807930 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5621 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3367 0.0014 -1.4331 0.0004 -1.9345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.409724 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305969 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445954 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3603 0.3457 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.997699 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392561650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212564941 Ry :2S 001: 2S -59.139931621 Ry :2PP001: 2P* -50.841925679 Ry :2P 001: 2P -49.924519832 Ry :3S 001: 3S -5.804102985 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.529 0.000 0.000 -401.529 :1S 002: 1S -152.082936266 Ry :2S 002: 2S -11.711639628 Ry :2PP002: 2P* -8.117053067 Ry :2P 002: 2P -8.049735355 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508402463 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.284 0.000 0.000 -790.284 :1S 004: 1S -2844.632403807 Ry :2S 004: 2S -451.616604633 Ry :2PP004: 2P* -425.830904485 Ry :2P 004: 2P -395.465554617 Ry :3S 004: 3S -95.621527583 Ry :3PP004: 3P* -84.755563962 Ry :3P 004: 3P -78.837083605 Ry :3DD004: 3D* -59.815232486 Ry :3D 004: 3D -58.549075446 Ry :4S 004: 4S -18.327684290 Ry :4PP004: 4P* -14.330895722 Ry :4P 004: 4P -13.073158922 Ry :4DD004: 4D* -6.524819128 Ry :4D 004: 4D -6.306716523 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175031 0.000000 14883.140354 14889.315386 :RTO002: 2 12.232774 0.000000 2355.954981 2368.187755 :RTO003: 3 15.205365 0.000000 304.047006 319.252371 :RTO004: 4 321.392914 0.000000 350518.774147 350840.167061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7153540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018992 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187134 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006706 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001228 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002197 :DIS : CHARGE DISTANCE ( 0.0024962 for atom 1 spin 1) 0.0008773 :BIG check (qbig,qrms,qtot) 0.832D-03 0.918D-03 0.877D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74052 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.127D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0442 Expected 0.0263 Next 0.0215 All 1.0409 :INFO : Bounds 0.449D-01 0.200D+00 0.465D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.974 RED 1.044 PRED 0.026 NEXT 0.022 :INFO : DMIXM and Projections 0.449D-01 0.215D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.280D-03 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.401D-03 |PRATT|= 0.149D-02 ANGLE= 132.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.658 0.000 0.000 44.658 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 44.658 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 44.658000000 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 -------- --------- :ITE190:190. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51669E+00 :EFG001: EFG = 1.38932 *10**21 V / m**2 V20 TOT/SRF= 1.20319 -0.07567 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69466 0.00000 0.00000 -0.69466 0.00000 0.00000 0.00000 -0.69466 0.00000 0.00000 -0.69466 0.00000 0.00000 0.00000 1.38932 0.00000 0.00000 1.38932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52476 *10**21 V / m**2 V20 TOT/SRF= -0.45445 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26238 0.00000 0.00000 0.26238 0.00000 0.00000 0.00000 0.26238 0.00000 0.00000 0.26238 0.00000 0.00000 0.00000 -0.52476 0.00000 0.00000 -0.52476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22654 *10**21 V / m**2 V20 TOT/SRF= 1.06221 -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 -0.61327 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 = 0.10373E+00 :EFG004: EFG = 0.99238 *10**21 V / m**2 V20 TOT/SRF= 0.85943 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 0.99238 0.00000 0.00000 0.99238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.240 0.000 0.000 446.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.965 0.000 0.000 917.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749440E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749440E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127040E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127040E-02 :DEN : DENSITY INTEGRALS = -15949.616357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22454 -0.39544 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61815 0.22454 -0.84268 v5,v5c,v5x -1.20989 -0.39544 -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 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175456 -3.3175456 -3.3124406 -3.3124406 -3.3024750 :EIG00006: -3.3013261 -1.6919926 -1.6745481 -0.7684195 -0.6608628 :EIG00011: -0.5037051 -0.5037051 -0.4788705 -0.4686754 -0.4686754 :EIG00016: -0.3801703 -0.2202891 -0.1128306 0.2687982 0.3088535 :EIG00021: 0.3140867 0.3301533 0.3301533 0.3443778 0.3443778 :EIG00026: 0.3573659 0.4018363 0.4068590 0.4068590 0.4517228 :EIG00031: 0.4517228 0.5188722 0.5513946 0.5820284 0.5865081 :EIG00036: 0.5865081 0.6060288 0.7365375 0.7878620 0.8010751 :EIG00041: 0.8010751 0.8122089 0.8755859 0.8795947 0.8887691 :EIG00046: 0.8887691 0.8983697 0.8983697 0.9001323 0.9018115 :EIG00051: 0.9101938 0.9101938 0.9148056 0.9189224 0.9234890 :EIG00056: 0.9234890 0.9545402 0.9732936 0.9995933 1.0322510 :EIG00061: 1.0552245 1.0894121 1.1237829 1.1237829 1.1243904 :EIG00066: 1.1298090 1.1298090 1.2247479 1.2978213 1.2978213 :EIG00071: 1.3101226 1.3894507 1.4506323 1.4506323 1.4803374 :EIG00076: 1.5034107 1.5181481 1.5727129 1.6782349 1.6782349 :EIG00081: 1.7022414 1.7505532 1.7505532 1.9064688 1.9473845 :EIG00086: 1.9473845 1.9628286 1.9911079 1.9911079 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383629 0.449511 2.00000000 :BAN00029: 29 0.401860 0.452495 2.00000000 :BAN00030: 30 0.424813 0.463705 2.00000000 :BAN00031: 31 0.451723 0.479179 2.00000000 :BAN00032: 32 0.465885 0.524830 2.00000000 :BAN00033: 33 0.492256 0.551395 2.00000000 :BAN00034: 34 0.494458 0.586914 1.99785221 :BAN00035: 35 0.522613 0.586914 1.99543134 :BAN00036: 36 0.531683 0.600159 1.77722887 :BAN00037: 37 0.551313 0.708480 0.12223693 :BAN00038: 38 0.552983 0.738182 0.10725066 :BAN00039: 39 0.628858 0.789027 0.00000000 :BAN00040: 40 0.629281 0.801075 0.00000000 :BAN00041: 41 0.792020 0.876344 0.00000000 :BAN00042: 42 0.812209 0.877624 0.00000000 :BAN00043: 43 0.856417 0.883658 0.00000000 Energy to separate low and high energystates: 0.16553 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08473 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1195 0.0246 2.0954 4.2791 0.0000 1.2497 1.3173 1.0702 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: 0.0969 -0.1871 6.0591 -3.2696 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0295 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.811731 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5621 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3366 0.0014 -1.4331 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.409444 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418711 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305989 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445951 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3457 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.997970 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392933474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212578655 Ry :2S 001: 2S -59.139945998 Ry :2PP001: 2P* -50.841940005 Ry :2P 001: 2P -49.924534162 Ry :3S 001: 3S -5.804116069 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.553 0.000 0.000 -401.553 :1S 002: 1S -152.082929338 Ry :2S 002: 2S -11.711634369 Ry :2PP002: 2P* -8.117047676 Ry :2P 002: 2P -8.049729972 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508404305 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.339 0.000 0.000 -790.339 :1S 004: 1S -2844.632413512 Ry :2S 004: 2S -451.616613436 Ry :2PP004: 2P* -425.830913480 Ry :2P 004: 2P -395.465563543 Ry :3S 004: 3S -95.621534656 Ry :3PP004: 3P* -84.755571124 Ry :3P 004: 3P -78.837090670 Ry :3DD004: 3D* -59.815239798 Ry :3D 004: 3D -58.549082726 Ry :4S 004: 4S -18.327688955 Ry :4PP004: 4P* -14.330900294 Ry :4P 004: 4P -13.073163358 Ry :4DD004: 4D* -6.524823304 Ry :4D 004: 4D -6.306720654 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175043 0.000000 14883.140441 14889.315484 :RTO002: 2 12.232732 0.000000 2355.954953 2368.187685 :RTO003: 3 15.205365 0.000000 304.047007 319.252372 :RTO004: 4 321.392981 0.000000 350518.774390 350840.167371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7152768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8733538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187114 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002227 :DIS : CHARGE DISTANCE ( 0.0025629 for atom 1 spin 1) 0.0009044 :BIG check (qbig,qrms,qtot) 0.854D-03 0.944D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74039 DISTAN 0.149D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.130D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.227D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0259 Expected 0.0215 Next 0.0190 All 1.0268 :INFO : Bounds 0.438D-01 0.200D+00 0.527D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.979 RED 1.026 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.438D-01 0.190D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.280D-03 ANGLE= 131.7 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.149D-02 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.687 0.000 0.000 44.687 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 44.687 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 44.687000000 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 -------- --------- :ITE191:191. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51668E+00 :EFG001: EFG = 1.38514 *10**21 V / m**2 V20 TOT/SRF= 1.19956 -0.07570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69257 0.00000 0.00000 -0.69257 0.00000 0.00000 0.00000 -0.69257 0.00000 0.00000 -0.69257 0.00000 0.00000 0.00000 1.38514 0.00000 0.00000 1.38514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52514 *10**21 V / m**2 V20 TOT/SRF= -0.45479 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26257 0.00000 0.00000 0.26257 0.00000 0.00000 0.00000 0.26257 0.00000 0.00000 0.26257 0.00000 0.00000 0.00000 -0.52514 0.00000 0.00000 -0.52514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22646 *10**21 V / m**2 V20 TOT/SRF= 1.06215 -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 -0.61323 0.00000 0.00000 -0.61323 0.00000 0.00000 0.00000 -0.61323 0.00000 0.00000 -0.61323 0.00000 0.00000 0.00000 1.22646 0.00000 0.00000 1.22646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10373E+00 :EFG004: EFG = 0.99272 *10**21 V / m**2 V20 TOT/SRF= 0.85972 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49636 0.00000 0.00000 -0.49636 0.00000 0.00000 0.00000 -0.49636 0.00000 0.00000 -0.49636 0.00000 0.00000 0.00000 0.99272 0.00000 0.00000 0.99272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.309 0.000 0.000 446.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.006 0.000 0.000 918.006 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832810E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749441E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749441E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :DEN : DENSITY INTEGRALS = -15949.615222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22454 -0.39545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61814 0.22454 -0.84268 v5,v5c,v5x -1.20991 -0.39545 -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 0.35849 1.00362 -0.64514 v5,v5c,v5x 0.35849 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175665 -3.3175665 -3.3124616 -3.3124616 -3.3024788 :EIG00006: -3.3013299 -1.6919931 -1.6745486 -0.7684192 -0.6608624 :EIG00011: -0.5037052 -0.5037052 -0.4788708 -0.4686756 -0.4686756 :EIG00016: -0.3801709 -0.2202934 -0.1128333 0.2687944 0.3088507 :EIG00021: 0.3140873 0.3301532 0.3301532 0.3443718 0.3443718 :EIG00026: 0.3573601 0.4018172 0.4068536 0.4068536 0.4517225 :EIG00031: 0.4517225 0.5188676 0.5513731 0.5820253 0.5864990 :EIG00036: 0.5864990 0.6060070 0.7365363 0.7878608 0.8010709 :EIG00041: 0.8010709 0.8122090 0.8755729 0.8795931 0.8887675 :EIG00046: 0.8887675 0.8983683 0.8983683 0.9001310 0.9018103 :EIG00051: 0.9101920 0.9101920 0.9148036 0.9189210 0.9234872 :EIG00056: 0.9234872 0.9545405 0.9732910 0.9995931 1.0322501 :EIG00061: 1.0552247 1.0894093 1.1237804 1.1237804 1.1243910 :EIG00066: 1.1298072 1.1298072 1.2247467 1.2978204 1.2978204 :EIG00071: 1.3101222 1.3894483 1.4506299 1.4506299 1.4803312 :EIG00076: 1.5034088 1.5181466 1.5727127 1.6782311 1.6782311 :EIG00081: 1.7022366 1.7505522 1.7505522 1.9064669 1.9473836 :EIG00086: 1.9473836 1.9628271 1.9911057 1.9911057 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383626 0.449505 2.00000000 :BAN00029: 29 0.401841 0.452492 2.00000000 :BAN00030: 30 0.424808 0.463703 2.00000000 :BAN00031: 31 0.451722 0.479164 2.00000000 :BAN00032: 32 0.465876 0.524825 2.00000000 :BAN00033: 33 0.492250 0.551373 2.00000000 :BAN00034: 34 0.494446 0.586905 1.99786044 :BAN00035: 35 0.522600 0.586905 1.99545125 :BAN00036: 36 0.531674 0.600157 1.77717674 :BAN00037: 37 0.551301 0.708475 0.12225655 :BAN00038: 38 0.552972 0.738180 0.10726764 :BAN00039: 39 0.628843 0.789024 0.00000000 :BAN00040: 40 0.629266 0.801071 0.00000000 :BAN00041: 41 0.792016 0.876342 0.00000000 :BAN00042: 42 0.812209 0.877622 0.00000000 :BAN00043: 43 0.856416 0.883656 0.00000000 Energy to separate low and high energystates: 0.16553 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08473 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1196 0.0246 2.0954 4.2791 0.0000 1.2497 1.3174 1.0702 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: 0.0969 -0.1871 6.0591 -3.2696 0.0900 -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: 0.2535 0.4000 0.3155 0.4118 6.0296 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.815976 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5621 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3366 0.0014 -1.4331 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6650 0.4112 0.0981 0.4998 0.0098 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.409130 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 3.0130 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306018 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445947 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3603 0.3457 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.998288 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393340246 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212594142 Ry :2S 001: 2S -59.139962336 Ry :2PP001: 2P* -50.841956261 Ry :2P 001: 2P -49.924550425 Ry :3S 001: 3S -5.804131546 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.587 0.000 0.000 -401.587 :1S 002: 1S -152.082923476 Ry :2S 002: 2S -11.711630164 Ry :2PP002: 2P* -8.117043340 Ry :2P 002: 2P -8.049725645 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508404379 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.370 0.000 0.000 -790.370 :1S 004: 1S -2844.632421369 Ry :2S 004: 2S -451.616620448 Ry :2PP004: 2P* -425.830920671 Ry :2P 004: 2P -395.465570671 Ry :3S 004: 3S -95.621540057 Ry :3PP004: 3P* -84.755576608 Ry :3P 004: 3P -78.837096064 Ry :3DD004: 3D* -59.815245422 Ry :3D 004: 3D -58.549088318 Ry :4S 004: 4S -18.327692128 Ry :4PP004: 4P* -14.330903381 Ry :4P 004: 4P -13.073166321 Ry :4DD004: 4D* -6.524826030 Ry :4D 004: 4D -6.306723339 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175059 0.000000 14883.140520 14889.315579 :RTO002: 2 12.232691 0.000000 2355.954926 2368.187617 :RTO003: 3 15.205362 0.000000 304.047009 319.252371 :RTO004: 4 321.393025 0.000000 350518.774606 350840.167631 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7151875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8734366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018416 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187072 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002277 :DIS : CHARGE DISTANCE ( 0.0026393 for atom 1 spin 1) 0.0009353 :BIG check (qbig,qrms,qtot) 0.880D-03 0.974D-03 0.935D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74026 DISTAN 0.153D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.134D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.224D+01 :INFO : Block 5 0.183D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0285 Expected 0.0190 Next 0.0185 All 1.0294 :INFO : Bounds 0.425D-01 0.200D+00 0.541D+01 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 3.984 RED 1.028 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.425D-01 0.185D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.280D-03 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.900D-04 |PRATT|= 0.149D-02 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.722 0.000 0.000 44.722 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.636 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.722 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.636000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51668E+00 :EFG001: EFG = 1.38602 *10**21 V / m**2 V20 TOT/SRF= 1.20033 -0.07569 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69301 0.00000 0.00000 -0.69301 0.00000 0.00000 0.00000 -0.69301 0.00000 0.00000 -0.69301 0.00000 0.00000 0.00000 1.38602 0.00000 0.00000 1.38602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.52506 *10**21 V / m**2 V20 TOT/SRF= -0.45472 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26253 0.00000 0.00000 0.26253 0.00000 0.00000 0.00000 0.26253 0.00000 0.00000 0.26253 0.00000 0.00000 0.00000 -0.52506 0.00000 0.00000 -0.52506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22648 *10**21 V / m**2 V20 TOT/SRF= 1.06216 -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 -0.61324 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 = 0.10373E+00 :EFG004: EFG = 0.99267 *10**21 V / m**2 V20 TOT/SRF= 0.85968 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49634 0.00000 0.00000 -0.49634 0.00000 0.00000 0.00000 -0.49634 0.00000 0.00000 -0.49634 0.00000 0.00000 0.00000 0.99267 0.00000 0.00000 0.99267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.293 0.000 0.000 446.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.008 0.000 0.000 918.008 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749441E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749441E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :DEN : DENSITY INTEGRALS = -15949.615378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22454 -0.39545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61814 0.22454 -0.84268 v5,v5c,v5x -1.20990 -0.39545 -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 0.35849 1.00362 -0.64514 v5,v5c,v5x 0.35849 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175620 -3.3175620 -3.3124571 -3.3124571 -3.3024781 :EIG00006: -3.3013291 -1.6919935 -1.6745489 -0.7684197 -0.6608630 :EIG00011: -0.5037057 -0.5037057 -0.4788711 -0.4686760 -0.4686760 :EIG00016: -0.3801711 -0.2202922 -0.1128323 0.2687951 0.3088515 :EIG00021: 0.3140868 0.3301528 0.3301528 0.3443732 0.3443732 :EIG00026: 0.3573612 0.4018214 0.4068550 0.4068550 0.4517221 :EIG00031: 0.4517221 0.5188686 0.5513778 0.5820260 0.5865010 :EIG00036: 0.5865010 0.6060118 0.7365366 0.7878608 0.8010719 :EIG00041: 0.8010719 0.8122086 0.8755758 0.8795928 0.8887672 :EIG00046: 0.8887672 0.8983680 0.8983680 0.9001307 0.9018101 :EIG00051: 0.9101918 0.9101918 0.9148039 0.9189207 0.9234869 :EIG00056: 0.9234869 0.9545401 0.9732911 0.9995928 1.0322499 :EIG00061: 1.0552242 1.0894097 1.1237809 1.1237809 1.1243908 :EIG00066: 1.1298074 1.1298074 1.2247468 1.2978205 1.2978205 :EIG00071: 1.3101221 1.3894488 1.4506304 1.4506304 1.4803327 :EIG00076: 1.5034094 1.5181471 1.5727126 1.6782318 1.6782318 :EIG00081: 1.7022377 1.7505523 1.7505523 1.9064672 1.9473838 :EIG00086: 1.9473838 1.9628273 1.9911061 1.9911061 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383627 0.449506 2.00000000 :BAN00029: 29 0.401845 0.452493 2.00000000 :BAN00030: 30 0.424809 0.463703 2.00000000 :BAN00031: 31 0.451722 0.479167 2.00000000 :BAN00032: 32 0.465878 0.524826 2.00000000 :BAN00033: 33 0.492251 0.551378 2.00000000 :BAN00034: 34 0.494449 0.586907 1.99785836 :BAN00035: 35 0.522603 0.586907 1.99544621 :BAN00036: 36 0.531676 0.600157 1.77718095 :BAN00037: 37 0.551304 0.708476 0.12225137 :BAN00038: 38 0.552974 0.738180 0.10726311 :BAN00039: 39 0.628846 0.789025 0.00000000 :BAN00040: 40 0.629269 0.801072 0.00000000 :BAN00041: 41 0.792017 0.876342 0.00000000 :BAN00042: 42 0.812209 0.877622 0.00000000 :BAN00043: 43 0.856415 0.883656 0.00000000 Energy to separate low and high energystates: 0.16553 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08473 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1196 0.0246 2.0954 4.2791 0.0000 1.2497 1.3174 1.0702 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: 0.0969 -0.1871 6.0591 -3.2696 0.0900 -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: 0.2535 0.4000 0.3155 0.4118 6.0296 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.815041 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5621 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3366 0.0014 -1.4331 0.0004 -1.9344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6650 0.4112 0.0981 0.4998 0.0098 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.409191 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418708 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3112 0.3251 0.0161 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306009 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445948 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3603 0.3457 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.998222 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393262538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212591154 Ry :2S 001: 2S -59.139959026 Ry :2PP001: 2P* -50.841952988 Ry :2P 001: 2P -49.924547149 Ry :3S 001: 3S -5.804128239 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.580 0.000 0.000 -401.580 :1S 002: 1S -152.082923547 Ry :2S 002: 2S -11.711630089 Ry :2PP002: 2P* -8.117043276 Ry :2P 002: 2P -8.049725580 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508404811 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.372 0.000 0.000 -790.372 :1S 004: 1S -2844.632421019 Ry :2S 004: 2S -451.616620185 Ry :2PP004: 2P* -425.830920389 Ry :2P 004: 2P -395.465570396 Ry :3S 004: 3S -95.621539958 Ry :3PP004: 3P* -84.755576500 Ry :3P 004: 3P -78.837095965 Ry :3DD004: 3D* -59.815245300 Ry :3D 004: 3D -58.549088199 Ry :4S 004: 4S -18.327692254 Ry :4PP004: 4P* -14.330903515 Ry :4P 004: 4P -13.073166468 Ry :4DD004: 4D* -6.524826200 Ry :4D 004: 4D -6.306723513 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175056 0.000000 14883.140510 14889.315566 :RTO002: 2 12.232696 0.000000 2355.954929 2368.187625 :RTO003: 3 15.205363 0.000000 304.047008 319.252371 :RTO004: 4 321.393030 0.000000 350518.774590 350840.167620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7152063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8734198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187083 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002262 :DIS : CHARGE DISTANCE ( 0.0026239 for atom 1 spin 1) 0.0009294 :BIG check (qbig,qrms,qtot) 0.875D-03 0.968D-03 0.929D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9943 Expected 0.0185 Next 0.0193 All 0.9942 :INFO : Bounds 0.428D-01 0.200D+00 0.518D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.990 RED 0.994 PRED 0.018 NEXT 0.019 :INFO : DMIXM and Projections 0.428D-01 0.193D-01 :DIRP : |BROYD|= 0.558D-03 |PRATT|= 0.280D-03 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.199D-02 |PRATT|= 0.149D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188708 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.713 0.000 0.000 44.713 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.636 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.713 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.636000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51673E+00 :EFG001: EFG = 1.40657 *10**21 V / m**2 V20 TOT/SRF= 1.21813 -0.07552 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70328 0.00000 0.00000 -0.70328 0.00000 0.00000 0.00000 -0.70328 0.00000 0.00000 -0.70328 0.00000 0.00000 0.00000 1.40657 0.00000 0.00000 1.40657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52318 *10**21 V / m**2 V20 TOT/SRF= -0.45309 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26159 0.00000 0.00000 0.26159 0.00000 0.00000 0.00000 0.26159 0.00000 0.00000 0.26159 0.00000 0.00000 0.00000 -0.52318 0.00000 0.00000 -0.52318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66563E+00 :EFG003: EFG = 1.22669 *10**21 V / m**2 V20 TOT/SRF= 1.06235 -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 -0.61335 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 = 0.10371E+00 :EFG004: EFG = 0.99187 *10**21 V / m**2 V20 TOT/SRF= 0.85899 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49594 0.00000 0.00000 -0.49594 0.00000 0.00000 0.00000 -0.49594 0.00000 0.00000 -0.49594 0.00000 0.00000 0.00000 0.99187 0.00000 0.00000 0.99187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.947 0.000 0.000 445.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4642050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4642050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127055E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127055E-02 :DEN : DENSITY INTEGRALS = -15949.617490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22451 -0.39534 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61817 0.22451 -0.84268 v5,v5c,v5x -1.20980 -0.39534 -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 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174587 -3.3174587 -3.3123537 -3.3123537 -3.3024671 :EIG00006: -3.3013182 -1.6920107 -1.6745659 -0.7684384 -0.6608827 :EIG00011: -0.5037233 -0.5037233 -0.4788870 -0.4686934 -0.4686934 :EIG00016: -0.3801832 -0.2202616 -0.1128051 0.2688087 0.3088714 :EIG00021: 0.3140672 0.3301384 0.3301384 0.3444060 0.3444060 :EIG00026: 0.3573854 0.4019190 0.4068873 0.4068873 0.4517066 :EIG00031: 0.4517066 0.5188874 0.5514861 0.5820398 0.5865448 :EIG00036: 0.5865448 0.6061210 0.7365408 0.7878575 0.8010964 :EIG00041: 0.8010964 0.8121952 0.8756432 0.8795752 0.8887511 :EIG00046: 0.8887511 0.8983530 0.8983530 0.9001144 0.9017980 :EIG00051: 0.9101767 0.9101767 0.9148089 0.9189055 0.9234714 :EIG00056: 0.9234714 0.9545241 0.9732844 0.9995815 1.0322393 :EIG00061: 1.0552076 1.0894166 1.1237898 1.1237898 1.1243823 :EIG00066: 1.1298064 1.1298064 1.2247465 1.2978204 1.2978204 :EIG00071: 1.3101145 1.3894579 1.4506404 1.4506404 1.4803685 :EIG00076: 1.5034252 1.5181595 1.5727045 1.6782454 1.6782454 :EIG00081: 1.7022636 1.7505493 1.7505493 1.9064713 1.9473858 :EIG00086: 1.9473858 1.9628292 1.9911128 1.9911128 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383667 0.449539 2.00000000 :BAN00029: 29 0.401943 0.452491 2.00000000 :BAN00030: 30 0.424825 0.463694 2.00000000 :BAN00031: 31 0.451707 0.479242 2.00000000 :BAN00032: 32 0.465921 0.524845 2.00000000 :BAN00033: 33 0.492282 0.551486 2.00000000 :BAN00034: 34 0.494508 0.586950 1.99782038 :BAN00035: 35 0.522669 0.586950 1.99535478 :BAN00036: 36 0.531718 0.600169 1.77749328 :BAN00037: 37 0.551362 0.708504 0.12215494 :BAN00038: 38 0.553030 0.738191 0.10717662 :BAN00039: 39 0.628924 0.789039 0.00000000 :BAN00040: 40 0.629346 0.801096 0.00000000 :BAN00041: 41 0.792038 0.876325 0.00000000 :BAN00042: 42 0.812195 0.877609 0.00000000 :BAN00043: 43 0.856405 0.883644 0.00000000 Energy to separate low and high energystates: 0.16557 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08475 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1192 0.0246 2.0954 4.2791 0.0000 1.2499 1.3172 1.0700 2.4822 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1870 6.0591 -3.2696 0.0900 -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: 0.2536 0.4000 0.3155 0.4118 6.0292 0.5058 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.792237 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5622 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0286 -0.1474 0.0176 -0.3367 0.0014 -1.4330 0.0004 -1.9345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6651 0.4112 0.0981 0.4999 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.410431 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3113 0.3251 0.0161 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305789 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445992 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3603 0.3456 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.996736 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391730838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212532701 Ry :2S 001: 2S -59.139889896 Ry :2PP001: 2P* -50.841885175 Ry :2P 001: 2P -49.924479219 Ry :3S 001: 3S -5.804054739 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.402 0.000 0.000 -401.402 :1S 002: 1S -152.082903428 Ry :2S 002: 2S -11.711610638 Ry :2PP002: 2P* -8.117023753 Ry :2P 002: 2P -8.049706057 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508421290 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.532 0.000 0.000 -790.532 :1S 004: 1S -2844.632433834 Ry :2S 004: 2S -451.616633423 Ry :2PP004: 2P* -425.830933552 Ry :2P 004: 2P -395.465583586 Ry :3S 004: 3S -95.621553836 Ry :3PP004: 3P* -84.755590343 Ry :3P 004: 3P -78.837109850 Ry :3DD004: 3D* -59.815259090 Ry :3D 004: 3D -58.549102003 Ry :4S 004: 4S -18.327707418 Ry :4PP004: 4P* -14.330918740 Ry :4P 004: 4P -13.073181776 Ry :4DD004: 4D* -6.524841682 Ry :4D 004: 4D -6.306739024 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175004 0.000000 14883.140473 14889.315477 :RTO002: 2 12.232706 0.000000 2355.954947 2368.187652 :RTO003: 3 15.205368 0.000000 304.047003 319.252371 :RTO004: 4 321.393293 0.000000 350518.774555 350840.167848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7156309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8730589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188708 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001078 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001902 :DIS : CHARGE DISTANCE ( 0.0022919 for atom 1 spin 1) 0.0008115 :BIG check (qbig,qrms,qtot) 0.764D-03 0.846D-03 0.812D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74043 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.116D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.238D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.8736 Expected 0.0193 Next 0.0692 All 0.8725 :INFO : Bounds 0.490D-01 0.200D+00 0.145D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.562 RED 0.874 PRED 0.019 NEXT 0.069 :INFO : DMIXM and Projections 0.490D-01 0.692D-01 :DIRP : |BROYD|= 0.427D-02 |PRATT|= 0.322D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.135D-01 |PRATT|= 0.150D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525153 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.545 0.000 0.000 44.545 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 44.545 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 44.545000000 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 -------- --------- :ITE194:194. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.54122 *10**21 V / m**2 V20 TOT/SRF= 1.33474 -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 -0.77061 0.00000 0.00000 -0.77061 0.00000 0.00000 0.00000 -0.77061 0.00000 0.00000 -0.77061 0.00000 0.00000 0.00000 1.54122 0.00000 0.00000 1.54122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.51077 *10**21 V / m**2 V20 TOT/SRF= -0.44234 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 0.25538 0.00000 0.00000 0.25538 0.00000 0.00000 0.00000 -0.51077 0.00000 0.00000 -0.51077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22807 *10**21 V / m**2 V20 TOT/SRF= 1.06354 -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 -0.61403 0.00000 0.00000 -0.61403 0.00000 0.00000 0.00000 -0.61403 0.00000 0.00000 -0.61403 0.00000 0.00000 0.00000 1.22807 0.00000 0.00000 1.22807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98752 *10**21 V / m**2 V20 TOT/SRF= 0.85522 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49376 0.00000 0.00000 -0.49376 0.00000 0.00000 0.00000 -0.49376 0.00000 0.00000 -0.49376 0.00000 0.00000 0.00000 0.98752 0.00000 0.00000 0.98752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.684 0.000 0.000 443.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.138 0.000 0.000 919.138 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749580E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749580E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127118E-02 :DEN : DENSITY INTEGRALS = -15949.632586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39463 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22437 -0.84269 v5,v5c,v5x -1.20914 -0.39463 -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 0.35853 1.00371 -0.64517 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167705 -3.3167705 -3.3116644 -3.3116644 -3.3023869 :EIG00006: -3.3012383 -1.6921166 -1.6746709 -0.7685538 -0.6610045 :EIG00011: -0.5038326 -0.5038326 -0.4789853 -0.4688013 -0.4688013 :EIG00016: -0.3802577 -0.2200655 -0.1126332 0.2689007 0.3090003 :EIG00021: 0.3139459 0.3300495 0.3300495 0.3446212 0.3446212 :EIG00026: 0.3575481 0.4025653 0.4070971 0.4070971 0.4516123 :EIG00031: 0.4516123 0.5190144 0.5522050 0.5821328 0.5868360 :EIG00036: 0.5868360 0.6068471 0.7365687 0.7878386 0.8012576 :EIG00041: 0.8012576 0.8121100 0.8760885 0.8794680 0.8886524 :EIG00046: 0.8886524 0.8982605 0.8982605 0.9000143 0.9017235 :EIG00051: 0.9100851 0.9100851 0.9148420 0.9188122 0.9233766 :EIG00056: 0.9233766 0.9544237 0.9732462 0.9995111 1.0321726 :EIG00061: 1.0551037 1.0894636 1.1238484 1.1238484 1.1243283 :EIG00066: 1.1298020 1.1298020 1.2247467 1.2978213 1.2978213 :EIG00071: 1.3100671 1.3895180 1.4507061 1.4507061 1.4806015 :EIG00076: 1.5035241 1.5182383 1.5726544 1.6783363 1.6783363 :EIG00081: 1.7024315 1.7505330 1.7505330 1.9064983 1.9473995 :EIG00086: 1.9473995 1.9628425 1.9911564 1.9911564 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449757 2.00000000 :BAN00029: 29 0.402589 0.452488 2.00000000 :BAN00030: 30 0.425090 0.463642 2.00000000 :BAN00031: 31 0.451612 0.479735 2.00000000 :BAN00032: 32 0.466212 0.524979 2.00000000 :BAN00033: 33 0.492487 0.552205 2.00000000 :BAN00034: 34 0.494901 0.587236 1.99757433 :BAN00035: 35 0.523111 0.587236 1.99470298 :BAN00036: 36 0.532001 0.600249 1.77958507 :BAN00037: 37 0.551751 0.708688 0.12152469 :BAN00038: 38 0.553398 0.738262 0.10661294 :BAN00039: 39 0.629438 0.789136 0.00000000 :BAN00040: 40 0.629858 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876223 0.00000000 :BAN00042: 42 0.812110 0.877532 0.00000000 :BAN00043: 43 0.856345 0.883575 0.00000000 Energy to separate low and high energystates: 0.16585 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65279 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1169 0.0246 2.0955 4.2791 0.0000 1.2514 1.3157 1.0682 2.4816 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2536 0.4001 0.3155 0.4119 6.0270 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.642087 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6832 0.0995 0.0103 0.5624 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4329 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6657 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.418788 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304345 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446278 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3458 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.986995 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381340421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.811947204 = 26.1604557181 sum_i Sigma_oo(i)*n(i)/2= 81.7891312858 *n/2= 81.8132343631 :EORB -0.588178415286 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212132293 Ry :2S 001: 2S -59.139418188 Ry :2PP001: 2P* -50.841422124 Ry :2P 001: 2P -49.924015403 Ry :3S 001: 3S -5.803561945 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.235 0.000 0.000 -400.235 :1S 002: 1S -152.082791623 Ry :2S 002: 2S -11.711498716 Ry :2PP002: 2P* -8.116911725 Ry :2P 002: 2P -8.049594014 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508523170 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.367 0.000 0.000 -791.367 :1S 004: 1S -2844.632507451 Ry :2S 004: 2S -451.616710233 Ry :2PP004: 2P* -425.831009772 Ry :2P 004: 2P -395.465660022 Ry :3S 004: 3S -95.621635735 Ry :3PP004: 3P* -84.755671961 Ry :3P 004: 3P -78.837191794 Ry :3DD004: 3D* -59.815340286 Ry :3D 004: 3D -58.549183303 Ry :4S 004: 4S -18.327798837 Ry :4PP004: 4P* -14.331010599 Ry :4P 004: 4P -13.073274237 Ry :4DD004: 4D* -6.524935402 Ry :4D 004: 4D -6.306832949 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174658 0.000000 14883.140067 14889.314725 :RTO002: 2 12.232844 0.000000 2355.955104 2368.187948 :RTO003: 3 15.205400 0.000000 304.046973 319.252373 :RTO004: 4 321.394962 0.000000 350518.774231 350840.169193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189044 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000545 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000796 :DIS : CHARGE DISTANCE ( 0.0000796 for atom 4 spin 1) 0.0000672 :BIG check (qbig,qrms,qtot) 0.265D-04 0.481D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74151 DISTAN 0.286D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.537D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.205D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.1550 Expected 0.0692 Next 0.9888 All 0.0599 :INFO : Bounds 0.980D-01 0.200D+00 0.101D+00 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 3.860 RED 0.155 PRED 0.069 NEXT 0.989 :INFO : DMIXM and Projections 0.980D-01 0.989D+00 :DIRP : |BROYD|= 0.772D-04 |PRATT|= 0.117D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.179D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.449 0.000 0.000 43.449 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.771 0.000 0.000 127.771 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.449 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.771 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.449000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.771000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.53944 *10**21 V / m**2 V20 TOT/SRF= 1.33319 -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 -0.76972 0.00000 0.00000 -0.76972 0.00000 0.00000 0.00000 -0.76972 0.00000 0.00000 -0.76972 0.00000 0.00000 0.00000 1.53944 0.00000 0.00000 1.53944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51056 *10**21 V / m**2 V20 TOT/SRF= -0.44216 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25528 0.00000 0.00000 0.25528 0.00000 0.00000 0.00000 0.25528 0.00000 0.00000 0.25528 0.00000 0.00000 0.00000 -0.51056 0.00000 0.00000 -0.51056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22802 *10**21 V / m**2 V20 TOT/SRF= 1.06350 -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 -0.61401 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 1.22802 0.00000 0.00000 1.22802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98801 *10**21 V / m**2 V20 TOT/SRF= 0.85564 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49401 0.00000 0.00000 -0.49401 0.00000 0.00000 0.00000 -0.49401 0.00000 0.00000 -0.49401 0.00000 0.00000 0.00000 0.98801 0.00000 0.00000 0.98801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.687 0.000 0.000 443.687 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 918.846 0.000 0.000 918.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849428E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749575E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749575E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127110E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127110E-02 :DEN : DENSITY INTEGRALS = -15949.631340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39464 -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 0.35853 1.00371 -0.64517 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167805 -3.3167805 -3.3116744 -3.3116744 -3.3023944 :EIG00006: -3.3012458 -1.6921133 -1.6746679 -0.7685467 -0.6609956 :EIG00011: -0.5038286 -0.5038286 -0.4789822 -0.4687977 -0.4687977 :EIG00016: -0.3802544 -0.2200735 -0.1126429 0.2689009 0.3089934 :EIG00021: 0.3139534 0.3300555 0.3300555 0.3446134 0.3446134 :EIG00026: 0.3575469 0.4025557 0.4070895 0.4070895 0.4516196 :EIG00031: 0.4516196 0.5190071 0.5521950 0.5821263 0.5868283 :EIG00036: 0.5868283 0.6068370 0.7365663 0.7878368 0.8012500 :EIG00041: 0.8012500 0.8121094 0.8760806 0.8794703 0.8886535 :EIG00046: 0.8886535 0.8982610 0.8982610 0.9000149 0.9017231 :EIG00051: 0.9100856 0.9100856 0.9148399 0.9188130 0.9233775 :EIG00056: 0.9233775 0.9544268 0.9732454 0.9995127 1.0321716 :EIG00061: 1.0551070 1.0894622 1.1238461 1.1238461 1.1243282 :EIG00066: 1.1298022 1.1298022 1.2247466 1.2978200 1.2978200 :EIG00071: 1.3100677 1.3895153 1.4507034 1.4507034 1.4805936 :EIG00076: 1.5035171 1.5182330 1.5726554 1.6783338 1.6783338 :EIG00081: 1.7024266 1.7505337 1.7505337 1.9064957 1.9473979 :EIG00086: 1.9473979 1.9628417 1.9911536 1.9911536 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383818 0.449752 2.00000000 :BAN00029: 29 0.402579 0.452492 2.00000000 :BAN00030: 30 0.425085 0.463649 2.00000000 :BAN00031: 31 0.451620 0.479726 2.00000000 :BAN00032: 32 0.466204 0.524971 2.00000000 :BAN00033: 33 0.492481 0.552195 2.00000000 :BAN00034: 34 0.494893 0.587228 1.99757527 :BAN00035: 35 0.523102 0.587228 1.99470894 :BAN00036: 36 0.531994 0.600243 1.77957800 :BAN00037: 37 0.551744 0.708681 0.12152502 :BAN00038: 38 0.553390 0.738259 0.10661276 :BAN00039: 39 0.629429 0.789130 0.00000000 :BAN00040: 40 0.629849 0.801250 0.00000000 :BAN00041: 41 0.792174 0.876225 0.00000000 :BAN00042: 42 0.812109 0.877534 0.00000000 :BAN00043: 43 0.856344 0.883575 0.00000000 Energy to separate low and high energystates: 0.16584 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1175 0.0246 2.0955 4.2790 0.0000 1.2516 1.3117 1.0691 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.503546 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6830 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4329 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442262 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305043 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984478 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382910440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212146909 Ry :2S 001: 2S -59.139430826 Ry :2PP001: 2P* -50.841435057 Ry :2P 001: 2P -49.924028309 Ry :3S 001: 3S -5.803571176 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.227 0.000 0.000 -400.227 :1S 002: 1S -152.082817629 Ry :2S 002: 2S -11.711518548 Ry :2PP002: 2P* -8.116932063 Ry :2P 002: 2P -8.049614325 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508515736 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.117 0.000 0.000 -791.117 :1S 004: 1S -2844.632516013 Ry :2S 004: 2S -451.616717688 Ry :2PP004: 2P* -425.831017463 Ry :2P 004: 2P -395.465667629 Ry :3S 004: 3S -95.621640958 Ry :3PP004: 3P* -84.755677301 Ry :3P 004: 3P -78.837197002 Ry :3DD004: 3D* -59.815345825 Ry :3D 004: 3D -58.549188799 Ry :4S 004: 4S -18.327800470 Ry :4PP004: 4P* -14.331012076 Ry :4P 004: 4P -13.073275496 Ry :4DD004: 4D* -6.524936233 Ry :4D 004: 4D -6.306833707 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172753 0.000000 14883.140187 14889.312940 :RTO002: 2 12.232175 0.000000 2355.955151 2368.187326 :RTO003: 3 15.205358 0.000000 304.046976 319.252334 :RTO004: 4 321.393552 0.000000 350518.774705 350840.168256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188807 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000413 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000547 :DIS : CHARGE DISTANCE ( 0.0003687 for atom 1 spin 1) 0.0001889 :BIG check (qbig,qrms,qtot) 0.123D-03 0.168D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74149 DISTAN 0.867D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.496D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 6.8826 Expected 0.9888 Next 0.1301 All 7.3322 :INFO : Bounds 0.490D-01 0.200D+00 0.768D+00 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 3.785 RED 6.883 PRED 0.989 NEXT 0.130 :INFO : DMIXM and Projections 0.490D-01 0.130D+00 :DIRP : |BROYD|= 0.583D-04 |PRATT|= 0.173D-03 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.650D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.460 0.000 0.000 43.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.729 0.000 0.000 127.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.729000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.54145 *10**21 V / m**2 V20 TOT/SRF= 1.33494 -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 -0.77073 0.00000 0.00000 -0.77073 0.00000 0.00000 0.00000 -0.77073 0.00000 0.00000 -0.77073 0.00000 0.00000 0.00000 1.54145 0.00000 0.00000 1.54145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.51053 *10**21 V / m**2 V20 TOT/SRF= -0.44213 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 0.00000 0.00000 0.00000 -0.51053 0.00000 0.00000 -0.51053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22804 *10**21 V / m**2 V20 TOT/SRF= 1.06352 -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 -0.61402 0.00000 0.00000 -0.61402 0.00000 0.00000 0.00000 -0.61402 0.00000 0.00000 -0.61402 0.00000 0.00000 0.00000 1.22804 0.00000 0.00000 1.22804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98762 *10**21 V / m**2 V20 TOT/SRF= 0.85530 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49381 0.00000 0.00000 -0.49381 0.00000 0.00000 0.00000 -0.49381 0.00000 0.00000 -0.49381 0.00000 0.00000 0.00000 0.98762 0.00000 0.00000 0.98762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.684 0.000 0.000 443.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.991 0.000 0.000 918.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749578E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749578E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127115E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127115E-02 :DEN : DENSITY INTEGRALS = -15949.632193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39463 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84269 v5,v5c,v5x -1.20914 -0.39463 -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 0.35853 1.00370 -0.64517 v5,v5c,v5x 0.35853 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167729 -3.3167729 -3.3116668 -3.3116668 -3.3023929 :EIG00006: -3.3012442 -1.6921152 -1.6746695 -0.7685513 -0.6610013 :EIG00011: -0.5038311 -0.5038311 -0.4789841 -0.4687999 -0.4687999 :EIG00016: -0.3802565 -0.2200689 -0.1126374 0.2689007 0.3089968 :EIG00021: 0.3139485 0.3300515 0.3300515 0.3446173 0.3446173 :EIG00026: 0.3575477 0.4025630 0.4070936 0.4070936 0.4516148 :EIG00031: 0.4516148 0.5190098 0.5522030 0.5821288 0.5868322 :EIG00036: 0.5868322 0.6068450 0.7365672 0.7878371 0.8012538 :EIG00041: 0.8012538 0.8121094 0.8760862 0.8794695 0.8886534 :EIG00046: 0.8886534 0.8982612 0.8982612 0.9000151 0.9017237 :EIG00051: 0.9100859 0.9100859 0.9148406 0.9188131 0.9233777 :EIG00056: 0.9233777 0.9544246 0.9732462 0.9995114 1.0321720 :EIG00061: 1.0551047 1.0894625 1.1238472 1.1238472 1.1243276 :EIG00066: 1.1298018 1.1298018 1.2247459 1.2978204 1.2978204 :EIG00071: 1.3100667 1.3895166 1.4507047 1.4507047 1.4805982 :EIG00076: 1.5035206 1.5182356 1.5726540 1.6783347 1.6783347 :EIG00081: 1.7024292 1.7505327 1.7505327 1.9064967 1.9473982 :EIG00086: 1.9473982 1.9628413 1.9911545 1.9911545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383816 0.449755 2.00000000 :BAN00029: 29 0.402587 0.452489 2.00000000 :BAN00030: 30 0.425089 0.463645 2.00000000 :BAN00031: 31 0.451615 0.479732 2.00000000 :BAN00032: 32 0.466208 0.524974 2.00000000 :BAN00033: 33 0.492484 0.552203 2.00000000 :BAN00034: 34 0.494898 0.587232 1.99757426 :BAN00035: 35 0.523108 0.587232 1.99470375 :BAN00036: 36 0.531997 0.600245 1.77959401 :BAN00037: 37 0.551749 0.708685 0.12151999 :BAN00038: 38 0.553395 0.738261 0.10660799 :BAN00039: 39 0.629435 0.789133 0.00000000 :BAN00040: 40 0.629855 0.801254 0.00000000 :BAN00041: 41 0.792178 0.876225 0.00000000 :BAN00042: 42 0.812109 0.877533 0.00000000 :BAN00043: 43 0.856345 0.883575 0.00000000 Energy to separate low and high energystates: 0.16584 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1175 0.0246 2.0955 4.2790 0.0000 1.2516 1.3117 1.0690 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.502035 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6830 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4329 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442280 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305013 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 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3484 0.3603 0.3456 0.1565 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.984411 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382825904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212139408 Ry :2S 001: 2S -59.139423847 Ry :2PP001: 2P* -50.841427992 Ry :2P 001: 2P -49.924021252 Ry :3S 001: 3S -5.803565525 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 -152.082802320 Ry :2S 002: 2S -11.711506844 Ry :2PP002: 2P* -8.116920063 Ry :2P 002: 2P -8.049602340 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508520022 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.242 0.000 0.000 -791.242 :1S 004: 1S -2844.632509055 Ry :2S 004: 2S -451.616711441 Ry :2PP004: 2P* -425.831011065 Ry :2P 004: 2P -395.465661285 Ry :3S 004: 3S -95.621636160 Ry :3PP004: 3P* -84.755672426 Ry :3P 004: 3P -78.837192215 Ry :3DD004: 3D* -59.815340820 Ry :3D 004: 3D -58.549183822 Ry :4S 004: 4S -18.327798222 Ry :4PP004: 4P* -14.331009948 Ry :4P 004: 4P -13.073273533 Ry :4DD004: 4D* -6.524934607 Ry :4D 004: 4D -6.306832136 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172756 0.000000 14883.140155 14889.312911 :RTO002: 2 12.232135 0.000000 2355.955118 2368.187253 :RTO003: 3 15.205360 0.000000 304.046974 319.252334 :RTO004: 4 321.393395 0.000000 350518.774312 350840.167708 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188894 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000603 :DIS : CHARGE DISTANCE ( 0.0003594 for atom 1 spin 1) 0.0001927 :BIG check (qbig,qrms,qtot) 0.120D-03 0.169D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74145 DISTAN 0.874D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.502D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.211D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0100 Expected 0.1301 Next 0.0869 All 1.0112 :INFO : Bounds 0.485D-01 0.200D+00 0.115D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 1.010 PRED 0.130 NEXT 0.087 :INFO : DMIXM and Projections 0.485D-01 0.869D-01 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.170D-03 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.783D-03 |PRATT|= 0.649D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.450 0.000 0.000 43.450 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 43.450 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 43.450000000 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 -------- --------- :ITE197:197. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.53385 *10**21 V / m**2 V20 TOT/SRF= 1.32835 -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 -0.76692 0.00000 0.00000 -0.76692 0.00000 0.00000 0.00000 -0.76692 0.00000 0.00000 -0.76692 0.00000 0.00000 0.00000 1.53385 0.00000 0.00000 1.53385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51030 *10**21 V / m**2 V20 TOT/SRF= -0.44193 -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 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 0.25515 0.00000 0.00000 0.25515 0.00000 0.00000 0.00000 -0.51030 0.00000 0.00000 -0.51030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22798 *10**21 V / m**2 V20 TOT/SRF= 1.06346 -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 -0.61399 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 1.22798 0.00000 0.00000 1.22798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 0.98892 *10**21 V / m**2 V20 TOT/SRF= 0.85643 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49446 0.00000 0.00000 -0.49446 0.00000 0.00000 0.00000 -0.49446 0.00000 0.00000 -0.49446 0.00000 0.00000 0.00000 0.98892 0.00000 0.00000 0.98892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.579 0.000 0.000 443.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.569 0.000 0.000 918.569 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127098E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127098E-02 :DEN : DENSITY INTEGRALS = -15949.627100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22439 -0.84269 v5,v5c,v5x -1.20915 -0.39464 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167886 -3.3167886 -3.3116826 -3.3116826 -3.3023906 :EIG00006: -3.3012419 -1.6921186 -1.6746736 -0.7685450 -0.6609919 :EIG00011: -0.5038317 -0.5038317 -0.4789855 -0.4688015 -0.4688015 :EIG00016: -0.3802567 -0.2200813 -0.1126538 0.2688989 0.3089877 :EIG00021: 0.3139560 0.3300572 0.3300572 0.3446095 0.3446095 :EIG00026: 0.3575446 0.4025491 0.4070839 0.4070839 0.4516222 :EIG00031: 0.4516222 0.5190071 0.5521865 0.5821237 0.5868267 :EIG00036: 0.5868267 0.6068283 0.7365610 0.7878328 0.8012432 :EIG00041: 0.8012432 0.8121019 0.8760734 0.8794588 0.8886405 :EIG00046: 0.8886405 0.8982483 0.8982483 0.9000015 0.9017111 :EIG00051: 0.9100719 0.9100719 0.9148369 0.9188002 0.9233636 :EIG00056: 0.9233636 0.9544248 0.9732339 0.9995083 1.0321625 :EIG00061: 1.0551043 1.0894603 1.1238410 1.1238410 1.1243243 :EIG00066: 1.1297990 1.1297990 1.2247455 1.2978150 1.2978150 :EIG00071: 1.3100658 1.3895107 1.4506981 1.4506981 1.4805857 :EIG00076: 1.5035103 1.5182265 1.5726536 1.6783319 1.6783319 :EIG00081: 1.7024236 1.7505308 1.7505308 1.9064917 1.9473944 :EIG00086: 1.9473944 1.9628416 1.9911505 1.9911505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383818 0.449751 2.00000000 :BAN00029: 29 0.402573 0.452492 2.00000000 :BAN00030: 30 0.425081 0.463650 2.00000000 :BAN00031: 31 0.451622 0.479722 2.00000000 :BAN00032: 32 0.466202 0.524972 2.00000000 :BAN00033: 33 0.492476 0.552187 2.00000000 :BAN00034: 34 0.494890 0.587227 1.99757485 :BAN00035: 35 0.523099 0.587227 1.99469729 :BAN00036: 36 0.531991 0.600239 1.77956982 :BAN00037: 37 0.551737 0.708675 0.12153426 :BAN00038: 38 0.553385 0.738254 0.10662378 :BAN00039: 39 0.629423 0.789124 0.00000000 :BAN00040: 40 0.629843 0.801243 0.00000000 :BAN00041: 41 0.792167 0.876214 0.00000000 :BAN00042: 42 0.812102 0.877523 0.00000000 :BAN00043: 43 0.856335 0.883563 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3117 1.0691 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.507152 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4329 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442276 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305083 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446188 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984380 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383125923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212165294 Ry :2S 001: 2S -59.139445237 Ry :2PP001: 2P* -50.841450120 Ry :2P 001: 2P -49.924043313 Ry :3S 001: 3S -5.803575641 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.128 0.000 0.000 -400.128 :1S 002: 1S -152.082864403 Ry :2S 002: 2S -11.711552122 Ry :2PP002: 2P* -8.116966717 Ry :2P 002: 2P -8.049648922 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508520984 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.876 0.000 0.000 -790.876 :1S 004: 1S -2844.632562009 Ry :2S 004: 2S -451.616760130 Ry :2PP004: 2P* -425.831060661 Ry :2P 004: 2P -395.465710558 Ry :3S 004: 3S -95.621676199 Ry :3PP004: 3P* -84.755712921 Ry :3P 004: 3P -78.837232190 Ry :3DD004: 3D* -59.815382087 Ry :3D 004: 3D -58.549224917 Ry :4S 004: 4S -18.327823781 Ry :4PP004: 4P* -14.331034849 Ry :4P 004: 4P -13.073297523 Ry :4DD004: 4D* -6.524956756 Ry :4D 004: 4D -6.306853980 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172701 0.000000 14883.140457 14889.313159 :RTO002: 2 12.232290 0.000000 2355.955260 2368.187550 :RTO003: 3 15.205369 0.000000 304.046990 319.252359 :RTO004: 4 321.394281 0.000000 350518.776393 350840.170674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188709 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000287 :DIS : CHARGE DISTANCE ( 0.0003350 for atom 1 spin 1) 0.0001555 :BIG check (qbig,qrms,qtot) 0.112D-03 0.145D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74151 DISTAN 0.842D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.478D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9578 Expected 0.0869 Next 0.0836 All 0.9529 :INFO : Bounds 0.509D-01 0.200D+00 0.120D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.638 RED 0.958 PRED 0.087 NEXT 0.084 :INFO : DMIXM and Projections 0.509D-01 0.836D-01 :DIRP : |BROYD|= 0.992D-04 |PRATT|= 0.168D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.648D-03 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188598 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.451 0.000 0.000 43.451 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.693 0.000 0.000 127.693 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.451 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.693 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.693000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.53047 *10**21 V / m**2 V20 TOT/SRF= 1.32542 -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 -0.76523 0.00000 0.00000 -0.76523 0.00000 0.00000 0.00000 -0.76523 0.00000 0.00000 -0.76523 0.00000 0.00000 0.00000 1.53047 0.00000 0.00000 1.53047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51028 *10**21 V / m**2 V20 TOT/SRF= -0.44191 -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 0.25514 0.00000 0.00000 0.25514 0.00000 0.00000 0.00000 0.25514 0.00000 0.00000 0.25514 0.00000 0.00000 0.00000 -0.51028 0.00000 0.00000 -0.51028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22795 *10**21 V / m**2 V20 TOT/SRF= 1.06344 -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 -0.61398 0.00000 0.00000 -0.61398 0.00000 0.00000 0.00000 -0.61398 0.00000 0.00000 -0.61398 0.00000 0.00000 0.00000 1.22795 0.00000 0.00000 1.22795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98903 *10**21 V / m**2 V20 TOT/SRF= 0.85653 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49452 0.00000 0.00000 -0.49452 0.00000 0.00000 0.00000 -0.49452 0.00000 0.00000 -0.49452 0.00000 0.00000 0.00000 0.98903 0.00000 0.00000 0.98903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.520 0.000 0.000 443.520 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 918.652 0.000 0.000 918.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749567E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127094E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127094E-02 :DEN : DENSITY INTEGRALS = -15949.624954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39464 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167917 -3.3167917 -3.3116857 -3.3116857 -3.3023842 :EIG00006: -3.3012355 -1.6921262 -1.6746811 -0.7685525 -0.6610004 :EIG00011: -0.5038386 -0.5038386 -0.4789915 -0.4688084 -0.4688084 :EIG00016: -0.3802628 -0.2200811 -0.1126537 0.2688947 0.3089883 :EIG00021: 0.3139486 0.3300505 0.3300505 0.3446112 0.3446112 :EIG00026: 0.3575409 0.4025474 0.4070846 0.4070846 0.4516145 :EIG00031: 0.4516145 0.5190112 0.5521834 0.5821256 0.5868289 :EIG00036: 0.5868289 0.6068249 0.7365581 0.7878303 0.8012433 :EIG00041: 0.8012433 0.8120966 0.8760714 0.8794481 0.8886298 :EIG00046: 0.8886298 0.8982387 0.8982387 0.8999913 0.9017025 :EIG00051: 0.9100615 0.9100615 0.9148352 0.9187901 0.9233525 :EIG00056: 0.9233525 0.9544193 0.9732256 0.9995025 1.0321563 :EIG00061: 1.0550981 1.0894581 1.1238380 1.1238380 1.1243204 :EIG00066: 1.1297949 1.1297949 1.2247429 1.2978113 1.2978113 :EIG00071: 1.3100623 1.3895084 1.4506952 1.4506952 1.4805850 :EIG00076: 1.5035107 1.5182255 1.5726498 1.6783304 1.6783304 :EIG00081: 1.7024238 1.7505263 1.7505263 1.9064898 1.9473919 :EIG00086: 1.9473919 1.9628405 1.9911491 1.9911491 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449751 2.00000000 :BAN00029: 29 0.402571 0.452487 2.00000000 :BAN00030: 30 0.425079 0.463643 2.00000000 :BAN00031: 31 0.451615 0.479722 2.00000000 :BAN00032: 32 0.466204 0.524976 2.00000000 :BAN00033: 33 0.492476 0.552183 2.00000000 :BAN00034: 34 0.494891 0.587229 1.99757480 :BAN00035: 35 0.523099 0.587229 1.99469130 :BAN00036: 36 0.531992 0.600240 1.77955538 :BAN00037: 37 0.551735 0.708674 0.12154403 :BAN00038: 38 0.553384 0.738251 0.10663449 :BAN00039: 39 0.629422 0.789123 0.00000000 :BAN00040: 40 0.629842 0.801243 0.00000000 :BAN00041: 41 0.792167 0.876204 0.00000000 :BAN00042: 42 0.812097 0.877514 0.00000000 :BAN00043: 43 0.856328 0.883554 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.509949 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442254 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305065 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446196 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984364 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383336438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212171909 Ry :2S 001: 2S -59.139450815 Ry :2PP001: 2P* -50.841455924 Ry :2P 001: 2P -49.924049095 Ry :3S 001: 3S -5.803575881 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.076 0.000 0.000 -400.076 :1S 002: 1S -152.082871146 Ry :2S 002: 2S -11.711555882 Ry :2PP002: 2P* -8.116970724 Ry :2P 002: 2P -8.049652915 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508534979 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.943 0.000 0.000 -790.943 :1S 004: 1S -2844.632585971 Ry :2S 004: 2S -451.616782576 Ry :2PP004: 2P* -425.831083428 Ry :2P 004: 2P -395.465733210 Ry :3S 004: 3S -95.621695632 Ry :3PP004: 3P* -84.755732512 Ry :3P 004: 3P -78.837251602 Ry :3DD004: 3D* -59.815401944 Ry :3D 004: 3D -58.549244715 Ry :4S 004: 4S -18.327838358 Ry :4PP004: 4P* -14.331049212 Ry :4P 004: 4P -13.073311588 Ry :4DD004: 4D* -6.524970225 Ry :4D 004: 4D -6.306867349 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172665 0.000000 14883.140639 14889.313305 :RTO002: 2 12.232292 0.000000 2355.955271 2368.187563 :RTO003: 3 15.205386 0.000000 304.046997 319.252383 :RTO004: 4 321.394557 0.000000 350518.776969 350840.171526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188598 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :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 = 0.0002297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000199 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0003166 for atom 1 spin 1) 0.0001475 :BIG check (qbig,qrms,qtot) 0.106D-03 0.139D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74141 DISTAN 0.827D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.470D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.181D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9829 Expected 0.0836 Next 0.0843 All 0.9843 :INFO : Bounds 0.517D-01 0.200D+00 0.119D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.983 PRED 0.084 NEXT 0.084 :INFO : DMIXM and Projections 0.517D-01 0.843D-01 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.165D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.516D-04 |PRATT|= 0.647D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292081 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188596 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.444 0.000 0.000 43.444 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 43.444 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 43.444000000 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 -------- --------- :ITE199:199. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.52996 *10**21 V / m**2 V20 TOT/SRF= 1.32499 -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 -0.76498 0.00000 0.00000 -0.76498 0.00000 0.00000 0.00000 -0.76498 0.00000 0.00000 -0.76498 0.00000 0.00000 0.00000 1.52996 0.00000 0.00000 1.52996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51034 *10**21 V / m**2 V20 TOT/SRF= -0.44196 -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 0.25517 0.00000 0.00000 0.25517 0.00000 0.00000 0.00000 0.25517 0.00000 0.00000 0.25517 0.00000 0.00000 0.00000 -0.51034 0.00000 0.00000 -0.51034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22795 *10**21 V / m**2 V20 TOT/SRF= 1.06344 -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 -0.61398 0.00000 0.00000 -0.61398 0.00000 0.00000 0.00000 -0.61398 0.00000 0.00000 -0.61398 0.00000 0.00000 0.00000 1.22795 0.00000 0.00000 1.22795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98911 *10**21 V / m**2 V20 TOT/SRF= 0.85659 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49455 0.00000 0.00000 -0.49455 0.00000 0.00000 0.00000 -0.49455 0.00000 0.00000 -0.49455 0.00000 0.00000 0.00000 0.98911 0.00000 0.00000 0.98911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.521 0.000 0.000 443.521 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 918.660 0.000 0.000 918.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749564E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749564E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127090E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127090E-02 :DEN : DENSITY INTEGRALS = -15949.624965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39464 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167924 -3.3167924 -3.3116864 -3.3116864 -3.3023834 :EIG00006: -3.3012347 -1.6921264 -1.6746813 -0.7685529 -0.6610010 :EIG00011: -0.5038388 -0.5038388 -0.4789917 -0.4688086 -0.4688086 :EIG00016: -0.3802631 -0.2200811 -0.1126536 0.2688943 0.3089884 :EIG00021: 0.3139481 0.3300501 0.3300501 0.3446112 0.3446112 :EIG00026: 0.3575405 0.4025467 0.4070846 0.4070846 0.4516140 :EIG00031: 0.4516140 0.5190115 0.5521825 0.5821259 0.5868289 :EIG00036: 0.5868289 0.6068241 0.7365580 0.7878304 0.8012435 :EIG00041: 0.8012435 0.8120965 0.8760709 0.8794480 0.8886297 :EIG00046: 0.8886297 0.8982386 0.8982386 0.8999913 0.9017024 :EIG00051: 0.9100614 0.9100614 0.9148351 0.9187899 0.9233524 :EIG00056: 0.9233524 0.9544192 0.9732256 0.9995024 1.0321563 :EIG00061: 1.0550980 1.0894580 1.1238379 1.1238379 1.1243203 :EIG00066: 1.1297947 1.1297947 1.2247428 1.2978112 1.2978112 :EIG00071: 1.3100622 1.3895082 1.4506951 1.4506951 1.4805849 :EIG00076: 1.5035108 1.5182255 1.5726497 1.6783303 1.6783303 :EIG00081: 1.7024237 1.7505261 1.7505261 1.9064896 1.9473918 :EIG00086: 1.9473918 1.9628405 1.9911490 1.9911490 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449751 2.00000000 :BAN00029: 29 0.402570 0.452486 2.00000000 :BAN00030: 30 0.425078 0.463642 2.00000000 :BAN00031: 31 0.451614 0.479721 2.00000000 :BAN00032: 32 0.466204 0.524976 2.00000000 :BAN00033: 33 0.492476 0.552182 2.00000000 :BAN00034: 34 0.494891 0.587229 1.99757495 :BAN00035: 35 0.523099 0.587229 1.99469183 :BAN00036: 36 0.531992 0.600240 1.77955123 :BAN00037: 37 0.551735 0.708674 0.12154576 :BAN00038: 38 0.553384 0.738251 0.10663624 :BAN00039: 39 0.629422 0.789123 0.00000000 :BAN00040: 40 0.629842 0.801243 0.00000000 :BAN00041: 41 0.792167 0.876203 0.00000000 :BAN00042: 42 0.812097 0.877514 0.00000000 :BAN00043: 43 0.856328 0.883554 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.510391 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442240 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305065 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446196 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984378 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999988 :SUM : SUM OF EIGENVALUES = -40.383353275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212171877 Ry :2S 001: 2S -59.139450910 Ry :2PP001: 2P* -50.841456002 Ry :2P 001: 2P -49.924049174 Ry :3S 001: 3S -5.803576084 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.075 0.000 0.000 -400.075 :1S 002: 1S -152.082870360 Ry :2S 002: 2S -11.711555400 Ry :2PP002: 2P* -8.116970217 Ry :2P 002: 2P -8.049652410 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508536024 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.951 0.000 0.000 -790.951 :1S 004: 1S -2844.632585284 Ry :2S 004: 2S -451.616782023 Ry :2PP004: 2P* -425.831082844 Ry :2P 004: 2P -395.465732637 Ry :3S 004: 3S -95.621695360 Ry :3PP004: 3P* -84.755732226 Ry :3P 004: 3P -78.837251331 Ry :3DD004: 3D* -59.815401634 Ry :3D 004: 3D -58.549244410 Ry :4S 004: 4S -18.327838368 Ry :4PP004: 4P* -14.331049230 Ry :4P 004: 4P -13.073311618 Ry :4DD004: 4D* -6.524970273 Ry :4D 004: 4D -6.306867400 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172665 0.000000 14883.140644 14889.313309 :RTO002: 2 12.232289 0.000000 2355.955267 2368.187556 :RTO003: 3 15.205388 0.000000 304.046997 319.252386 :RTO004: 4 321.394551 0.000000 350518.776917 350840.171468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022686 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188596 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :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 = 0.0002313 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0003166 for atom 1 spin 1) 0.0001480 :BIG check (qbig,qrms,qtot) 0.106D-03 0.139D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74140 DISTAN 0.824D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.468D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.184D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.227D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9960 Expected 0.0843 Next 0.0807 All 0.9957 :INFO : Bounds 0.519D-01 0.200D+00 0.124D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.508 RED 0.996 PRED 0.084 NEXT 0.081 :INFO : DMIXM and Projections 0.519D-01 0.807D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.162D-03 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.459D-03 |PRATT|= 0.647D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705900 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.446 0.000 0.000 43.446 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 43.446 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 43.446000000 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 -------- --------- :ITE200:200. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.52608 *10**21 V / m**2 V20 TOT/SRF= 1.32162 -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 -0.76304 0.00000 0.00000 -0.76304 0.00000 0.00000 0.00000 -0.76304 0.00000 0.00000 -0.76304 0.00000 0.00000 0.00000 1.52608 0.00000 0.00000 1.52608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51083 *10**21 V / m**2 V20 TOT/SRF= -0.44239 -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 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 0.25541 0.00000 0.00000 0.25541 0.00000 0.00000 0.00000 -0.51083 0.00000 0.00000 -0.51083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22793 *10**21 V / m**2 V20 TOT/SRF= 1.06342 -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 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 1.22793 0.00000 0.00000 1.22793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98975 *10**21 V / m**2 V20 TOT/SRF= 0.85715 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49487 0.00000 0.00000 -0.49487 0.00000 0.00000 0.00000 -0.49487 0.00000 0.00000 -0.49487 0.00000 0.00000 0.00000 0.98975 0.00000 0.00000 0.98975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.523 0.000 0.000 443.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4650644E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749540E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749540E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127060E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127060E-02 :DEN : DENSITY INTEGRALS = -15949.625184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39465 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39465 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167974 -3.3167974 -3.3116914 -3.3116914 -3.3023766 :EIG00006: -3.3012279 -1.6921264 -1.6746812 -0.7685542 -0.6610027 :EIG00011: -0.5038388 -0.5038388 -0.4789919 -0.4688085 -0.4688085 :EIG00016: -0.3802638 -0.2200827 -0.1126549 0.2688923 0.3089885 :EIG00021: 0.3139470 0.3300489 0.3300489 0.3446115 0.3446115 :EIG00026: 0.3575382 0.4025414 0.4070839 0.4070839 0.4516126 :EIG00031: 0.4516126 0.5190142 0.5521760 0.5821278 0.5868296 :EIG00036: 0.5868296 0.6068182 0.7365574 0.7878312 0.8012441 :EIG00041: 0.8012441 0.8120969 0.8760666 0.8794483 0.8886302 :EIG00046: 0.8886302 0.8982389 0.8982389 0.8999917 0.9017026 :EIG00051: 0.9100617 0.9100617 0.9148348 0.9187901 0.9233529 :EIG00056: 0.9233529 0.9544194 0.9732259 0.9995023 1.0321567 :EIG00061: 1.0550982 1.0894578 1.1238368 1.1238368 1.1243201 :EIG00066: 1.1297940 1.1297940 1.2247424 1.2978107 1.2978107 :EIG00071: 1.3100622 1.3895070 1.4506941 1.4506941 1.4805834 :EIG00076: 1.5035105 1.5182250 1.5726498 1.6783298 1.6783298 :EIG00081: 1.7024221 1.7505256 1.7505256 1.9064890 1.9473916 :EIG00086: 1.9473916 1.9628404 1.9911487 1.9911487 ******************************************************** :KPT : NUMBER 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 0.449750 2.00000000 :BAN00029: 29 0.402565 0.452485 2.00000000 :BAN00030: 30 0.425075 0.463640 2.00000000 :BAN00031: 31 0.451613 0.479719 2.00000000 :BAN00032: 32 0.466204 0.524979 2.00000000 :BAN00033: 33 0.492476 0.552176 2.00000000 :BAN00034: 34 0.494890 0.587229 1.99757587 :BAN00035: 35 0.523097 0.587229 1.99469433 :BAN00036: 36 0.531992 0.600242 1.77952169 :BAN00037: 37 0.551732 0.708673 0.12155864 :BAN00038: 38 0.553381 0.738250 0.10664947 :BAN00039: 39 0.629419 0.789123 0.00000000 :BAN00040: 40 0.629839 0.801244 0.00000000 :BAN00041: 41 0.792168 0.876204 0.00000000 :BAN00042: 42 0.812097 0.877514 0.00000000 :BAN00043: 43 0.856328 0.883554 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.513642 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442187 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305074 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446195 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984460 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383415542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212170729 Ry :2S 001: 2S -59.139450645 Ry :2PP001: 2P* -50.841455610 Ry :2P 001: 2P -49.924048794 Ry :3S 001: 3S -5.803577048 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 -152.082869490 Ry :2S 002: 2S -11.711555815 Ry :2PP002: 2P* -8.116970530 Ry :2P 002: 2P -8.049652727 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508540553 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.957 0.000 0.000 -790.957 :1S 004: 1S -2844.632578193 Ry :2S 004: 2S -451.616776081 Ry :2PP004: 2P* -425.831076641 Ry :2P 004: 2P -395.465726526 Ry :3S 004: 3S -95.621691756 Ry :3PP004: 3P* -84.755728507 Ry :3P 004: 3P -78.837247729 Ry :3DD004: 3D* -59.815397711 Ry :3D 004: 3D -58.549240529 Ry :4S 004: 4S -18.327837090 Ry :4PP004: 4P* -14.331048011 Ry :4P 004: 4P -13.073310498 Ry :4DD004: 4D* -6.524969300 Ry :4D 004: 4D -6.306866457 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172661 0.000000 14883.140665 14889.313325 :RTO002: 2 12.232285 0.000000 2355.955246 2368.187531 :RTO003: 3 15.205398 0.000000 304.047000 319.252398 :RTO004: 4 321.394520 0.000000 350518.776509 350840.171029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188878 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705900 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188591 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0003156 for atom 1 spin 1) 0.0001486 :BIG check (qbig,qrms,qtot) 0.105D-03 0.139D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74143 DISTAN 0.802D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.451D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9681 Expected 0.0807 Next 0.0832 All 0.9627 :INFO : Bounds 0.539D-01 0.200D+00 0.120D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.446 RED 0.968 PRED 0.081 NEXT 0.083 :INFO : DMIXM and Projections 0.539D-01 0.832D-01 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.161D-03 ANGLE= 136.5 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.646D-03 ANGLE= 152.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.466 0.000 0.000 43.466 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.708 0.000 0.000 127.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.466 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.708000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.52777 *10**21 V / m**2 V20 TOT/SRF= 1.32309 -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 -0.76389 0.00000 0.00000 -0.76389 0.00000 0.00000 0.00000 -0.76389 0.00000 0.00000 -0.76389 0.00000 0.00000 0.00000 1.52777 0.00000 0.00000 1.52777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51061 *10**21 V / m**2 V20 TOT/SRF= -0.44220 -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 0.25531 0.00000 0.00000 0.25531 0.00000 0.00000 0.00000 0.25531 0.00000 0.00000 0.25531 0.00000 0.00000 0.00000 -0.51061 0.00000 0.00000 -0.51061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22794 *10**21 V / m**2 V20 TOT/SRF= 1.06343 -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 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 1.22794 0.00000 0.00000 1.22794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98952 *10**21 V / m**2 V20 TOT/SRF= 0.85695 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49476 0.00000 0.00000 -0.49476 0.00000 0.00000 0.00000 -0.49476 0.00000 0.00000 -0.49476 0.00000 0.00000 0.00000 0.98952 0.00000 0.00000 0.98952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.528 0.000 0.000 443.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.653 0.000 0.000 918.653 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749550E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749550E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127072E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127072E-02 :DEN : DENSITY INTEGRALS = -15949.625142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39465 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39465 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167958 -3.3167958 -3.3116898 -3.3116898 -3.3023803 :EIG00006: -3.3012316 -1.6921259 -1.6746808 -0.7685532 -0.6610014 :EIG00011: -0.5038383 -0.5038383 -0.4789914 -0.4688081 -0.4688081 :EIG00016: -0.3802631 -0.2200823 -0.1126546 0.2688933 0.3089883 :EIG00021: 0.3139480 0.3300498 0.3300498 0.3446109 0.3446109 :EIG00026: 0.3575392 0.4025431 0.4070839 0.4070839 0.4516137 :EIG00031: 0.4516137 0.5190124 0.5521782 0.5821266 0.5868288 :EIG00036: 0.5868288 0.6068202 0.7365578 0.7878309 0.8012435 :EIG00041: 0.8012435 0.8120970 0.8760681 0.8794487 0.8886305 :EIG00046: 0.8886305 0.8982392 0.8982392 0.8999920 0.9017029 :EIG00051: 0.9100620 0.9100620 0.9148350 0.9187905 0.9233532 :EIG00056: 0.9233532 0.9544197 0.9732261 0.9995027 1.0321567 :EIG00061: 1.0550986 1.0894579 1.1238373 1.1238373 1.1243204 :EIG00066: 1.1297945 1.1297945 1.2247427 1.2978110 1.2978110 :EIG00071: 1.3100624 1.3895075 1.4506946 1.4506946 1.4805838 :EIG00076: 1.5035104 1.5182252 1.5726500 1.6783300 1.6783300 :EIG00081: 1.7024226 1.7505260 1.7505260 1.9064892 1.9473918 :EIG00086: 1.9473918 1.9628404 1.9911488 1.9911488 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449750 2.00000000 :BAN00029: 29 0.402567 0.452486 2.00000000 :BAN00030: 30 0.425076 0.463641 2.00000000 :BAN00031: 31 0.451614 0.479719 2.00000000 :BAN00032: 32 0.466203 0.524977 2.00000000 :BAN00033: 33 0.492476 0.552178 2.00000000 :BAN00034: 34 0.494890 0.587229 1.99757559 :BAN00035: 35 0.523098 0.587229 1.99469439 :BAN00036: 36 0.531992 0.600241 1.77953398 :BAN00037: 37 0.551733 0.708673 0.12155275 :BAN00038: 38 0.553382 0.738250 0.10664329 :BAN00039: 39 0.629420 0.789123 0.00000000 :BAN00040: 40 0.629840 0.801244 0.00000000 :BAN00041: 41 0.792167 0.876204 0.00000000 :BAN00042: 42 0.812097 0.877515 0.00000000 :BAN00043: 43 0.856328 0.883555 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.512143 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442203 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305071 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446195 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984436 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383393063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212171666 Ry :2S 001: 2S -59.139451177 Ry :2PP001: 2P* -50.841456195 Ry :2P 001: 2P -49.924049374 Ry :3S 001: 3S -5.803577245 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.068 0.000 0.000 -400.068 :1S 002: 1S -152.082869597 Ry :2S 002: 2S -11.711555522 Ry :2PP002: 2P* -8.116970268 Ry :2P 002: 2P -8.049652464 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508538116 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.946 0.000 0.000 -790.946 :1S 004: 1S -2844.632580378 Ry :2S 004: 2S -451.616777824 Ry :2PP004: 2P* -425.831078484 Ry :2P 004: 2P -395.465728334 Ry :3S 004: 3S -95.621692599 Ry :3PP004: 3P* -84.755729394 Ry :3P 004: 3P -78.837248571 Ry :3DD004: 3D* -59.815398676 Ry :3D 004: 3D -58.549241478 Ry :4S 004: 4S -18.327837059 Ry :4PP004: 4P* -14.331047958 Ry :4P 004: 4P -13.073310409 Ry :4DD004: 4D* -6.524969159 Ry :4D 004: 4D -6.306866306 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172666 0.000000 14883.140652 14889.313318 :RTO002: 2 12.232286 0.000000 2355.955253 2368.187539 :RTO003: 3 15.205394 0.000000 304.046999 319.252393 :RTO004: 4 321.394525 0.000000 350518.776666 350840.171191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188849 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0003196 for atom 1 spin 1) 0.0001495 :BIG check (qbig,qrms,qtot) 0.107D-03 0.140D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74142 DISTAN 0.812D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.459D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.237D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0150 Expected 0.0832 Next 0.0781 All 1.0174 :INFO : Bounds 0.530D-01 0.200D+00 0.128D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 3.387 RED 1.015 PRED 0.083 NEXT 0.078 :INFO : DMIXM and Projections 0.530D-01 0.781D-01 :DIRP : |BROYD|= 0.280D-04 |PRATT|= 0.157D-03 ANGLE= 83.0 DEGREES :DIRB : |BROYD|= 0.582D-04 |PRATT|= 0.645D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188592 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.460 0.000 0.000 43.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.707 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.707000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51700E+00 :EFG001: EFG = 1.52738 *10**21 V / m**2 V20 TOT/SRF= 1.32275 -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 -0.76369 0.00000 0.00000 -0.76369 0.00000 0.00000 0.00000 -0.76369 0.00000 0.00000 -0.76369 0.00000 0.00000 0.00000 1.52738 0.00000 0.00000 1.52738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51069 *10**21 V / m**2 V20 TOT/SRF= -0.44227 -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 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 0.25535 0.00000 0.00000 0.25535 0.00000 0.00000 0.00000 -0.51069 0.00000 0.00000 -0.51069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22794 *10**21 V / m**2 V20 TOT/SRF= 1.06343 -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 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 -0.61397 0.00000 0.00000 -0.61397 0.00000 0.00000 0.00000 1.22794 0.00000 0.00000 1.22794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.98958 *10**21 V / m**2 V20 TOT/SRF= 0.85700 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 0.98958 0.00000 0.00000 0.98958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.535 0.000 0.000 443.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.628 0.000 0.000 918.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849073E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749548E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749548E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127070E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127070E-02 :DEN : DENSITY INTEGRALS = -15949.625251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39465 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84269 v5,v5c,v5x -1.20915 -0.39465 -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 0.35853 1.00371 -0.64518 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167978 -3.3167978 -3.3116918 -3.3116918 -3.3023803 :EIG00006: -3.3012316 -1.6921246 -1.6746796 -0.7685515 -0.6609996 :EIG00011: -0.5038370 -0.5038370 -0.4789903 -0.4688068 -0.4688068 :EIG00016: -0.3802620 -0.2200832 -0.1126556 0.2688936 0.3089877 :EIG00021: 0.3139496 0.3300512 0.3300512 0.3446102 0.3446102 :EIG00026: 0.3575392 0.4025411 0.4070831 0.4070831 0.4516153 :EIG00031: 0.4516153 0.5190120 0.5521760 0.5821263 0.5868279 :EIG00036: 0.5868279 0.6068180 0.7365580 0.7878314 0.8012430 :EIG00041: 0.8012430 0.8120978 0.8760667 0.8794502 0.8886319 :EIG00046: 0.8886319 0.8982404 0.8982404 0.8999933 0.9017039 :EIG00051: 0.9100633 0.9100633 0.9148352 0.9187918 0.9233546 :EIG00056: 0.9233546 0.9544209 0.9732270 0.9995037 1.0321576 :EIG00061: 1.0550998 1.0894582 1.1238375 1.1238375 1.1243211 :EIG00066: 1.1297951 1.1297951 1.2247432 1.2978115 1.2978115 :EIG00071: 1.3100631 1.3895076 1.4506947 1.4506947 1.4805830 :EIG00076: 1.5035099 1.5182249 1.5726508 1.6783301 1.6783301 :EIG00081: 1.7024221 1.7505268 1.7505268 1.9064895 1.9473921 :EIG00086: 1.9473921 1.9628408 1.9911490 1.9911490 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449750 2.00000000 :BAN00029: 29 0.402565 0.452487 2.00000000 :BAN00030: 30 0.425075 0.463643 2.00000000 :BAN00031: 31 0.451615 0.479718 2.00000000 :BAN00032: 32 0.466202 0.524976 2.00000000 :BAN00033: 33 0.492475 0.552176 2.00000000 :BAN00034: 34 0.494889 0.587228 1.99757598 :BAN00035: 35 0.523096 0.587228 1.99469683 :BAN00036: 36 0.531991 0.600241 1.77952760 :BAN00037: 37 0.551732 0.708673 0.12155459 :BAN00038: 38 0.553381 0.738250 0.10664499 :BAN00039: 39 0.629418 0.789123 0.00000000 :BAN00040: 40 0.629838 0.801243 0.00000000 :BAN00041: 41 0.792167 0.876205 0.00000000 :BAN00042: 42 0.812098 0.877516 0.00000000 :BAN00043: 43 0.856329 0.883556 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.512624 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442193 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305080 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446193 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984464 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383389638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212172139 Ry :2S 001: 2S -59.139451998 Ry :2PP001: 2P* -50.841456966 Ry :2P 001: 2P -49.924050150 Ry :3S 001: 3S -5.803578563 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 -152.082871613 Ry :2S 002: 2S -11.711557311 Ry :2PP002: 2P* -8.116972076 Ry :2P 002: 2P -8.049654271 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508536148 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 -2844.632578270 Ry :2S 004: 2S -451.616775854 Ry :2PP004: 2P* -425.831076484 Ry :2P 004: 2P -395.465726344 Ry :3S 004: 3S -95.621690897 Ry :3PP004: 3P* -84.755727678 Ry :3P 004: 3P -78.837246869 Ry :3DD004: 3D* -59.815396938 Ry :3D 004: 3D -58.549239744 Ry :4S 004: 4S -18.327835640 Ry :4PP004: 4P* -14.331046547 Ry :4P 004: 4P -13.073309010 Ry :4DD004: 4D* -6.524967779 Ry :4D 004: 4D -6.306864929 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172667 0.000000 14883.140629 14889.313297 :RTO002: 2 12.232293 0.000000 2355.955260 2368.187553 :RTO003: 3 15.205393 0.000000 304.046999 319.252392 :RTO004: 4 321.394521 0.000000 350518.776658 350840.171178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188592 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003250 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0003250 for atom 1 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.108D-03 0.141D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74145 DISTAN 0.811D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.457D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.174D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.9974 Expected 0.0781 Next 0.0627 All 0.9964 :INFO : Bounds 0.532D-01 0.200D+00 0.159D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.331 RED 0.997 PRED 0.078 NEXT 0.063 :INFO : DMIXM and Projections 0.532D-01 0.627D-01 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.155D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.645D-03 ANGLE= 112.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025425 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188661 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.463 0.000 0.000 43.463 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 43.463 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 43.463000000 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 -------- --------- :ITE203:203. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51699E+00 :EFG001: EFG = 1.52763 *10**21 V / m**2 V20 TOT/SRF= 1.32297 -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 -0.76382 0.00000 0.00000 -0.76382 0.00000 0.00000 0.00000 -0.76382 0.00000 0.00000 -0.76382 0.00000 0.00000 0.00000 1.52763 0.00000 0.00000 1.52763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51023 *10**21 V / m**2 V20 TOT/SRF= -0.44187 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 0.25512 0.00000 0.00000 0.25512 0.00000 0.00000 0.00000 -0.51023 0.00000 0.00000 -0.51023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22783 *10**21 V / m**2 V20 TOT/SRF= 1.06333 -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 -0.61391 0.00000 0.00000 -0.61391 0.00000 0.00000 0.00000 -0.61391 0.00000 0.00000 -0.61391 0.00000 0.00000 0.00000 1.22783 0.00000 0.00000 1.22783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 0.99010 *10**21 V / m**2 V20 TOT/SRF= 0.85745 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49505 0.00000 0.00000 -0.49505 0.00000 0.00000 0.00000 -0.49505 0.00000 0.00000 -0.49505 0.00000 0.00000 0.00000 0.99010 0.00000 0.00000 0.99010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.551 0.000 0.000 443.551 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 918.513 0.000 0.000 918.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849240E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849240E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749553E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127062E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127062E-02 :DEN : DENSITY INTEGRALS = -15949.624616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22439 -0.84269 v5,v5c,v5x -1.20915 -0.39464 -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 0.35852 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167972 -3.3167972 -3.3116912 -3.3116912 -3.3023881 :EIG00006: -3.3012394 -1.6921272 -1.6746821 -0.7685535 -0.6610011 :EIG00011: -0.5038397 -0.5038397 -0.4789931 -0.4688095 -0.4688095 :EIG00016: -0.3802645 -0.2200861 -0.1126581 0.2688917 0.3089843 :EIG00021: 0.3139477 0.3300490 0.3300490 0.3446060 0.3446060 :EIG00026: 0.3575374 0.4025409 0.4070795 0.4070795 0.4516134 :EIG00031: 0.4516134 0.5190058 0.5521770 0.5821214 0.5868236 :EIG00036: 0.5868236 0.6068189 0.7365552 0.7878271 0.8012395 :EIG00041: 0.8012395 0.8120941 0.8760658 0.8794474 0.8886291 :EIG00046: 0.8886291 0.8982376 0.8982376 0.8999905 0.9017011 :EIG00051: 0.9100605 0.9100605 0.9148313 0.9187892 0.9233518 :EIG00056: 0.9233518 0.9544179 0.9732237 0.9995007 1.0321537 :EIG00061: 1.0550967 1.0894543 1.1238345 1.1238345 1.1243184 :EIG00066: 1.1297917 1.1297917 1.2247396 1.2978086 1.2978086 :EIG00071: 1.3100595 1.3895044 1.4506917 1.4506917 1.4805798 :EIG00076: 1.5035058 1.5182221 1.5726468 1.6783257 1.6783257 :EIG00081: 1.7024185 1.7505235 1.7505235 1.9064852 1.9473889 :EIG00086: 1.9473889 1.9628366 1.9911443 1.9911443 ******************************************************** :KPT : NUMBER 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 0.449746 2.00000000 :BAN00029: 29 0.402565 0.452485 2.00000000 :BAN00030: 30 0.425074 0.463641 2.00000000 :BAN00031: 31 0.451613 0.479716 2.00000000 :BAN00032: 32 0.466198 0.524970 2.00000000 :BAN00033: 33 0.492472 0.552177 2.00000000 :BAN00034: 34 0.494886 0.587224 1.99757552 :BAN00035: 35 0.523094 0.587224 1.99469746 :BAN00036: 36 0.531987 0.600237 1.77954355 :BAN00037: 37 0.551730 0.708670 0.12154683 :BAN00038: 38 0.553378 0.738248 0.10663664 :BAN00039: 39 0.629417 0.789119 0.00000000 :BAN00040: 40 0.629837 0.801240 0.00000000 :BAN00041: 41 0.792163 0.876203 0.00000000 :BAN00042: 42 0.812094 0.877513 0.00000000 :BAN00043: 43 0.856326 0.883553 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1174 0.0246 2.0955 4.2790 0.0000 1.2515 1.3118 1.0691 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4114 6.0276 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.510355 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0995 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6655 0.4113 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.442145 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305084 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446194 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.984449 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383576960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212178861 Ry :2S 001: 2S -59.139455443 Ry :2PP001: 2P* -50.841460828 Ry :2P 001: 2P -49.924053975 Ry :3S 001: 3S -5.803580573 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.079 0.000 0.000 -400.079 :1S 002: 1S -152.082870189 Ry :2S 002: 2S -11.711555832 Ry :2PP002: 2P* -8.116970605 Ry :2P 002: 2P -8.049652801 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508536040 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 -2844.632584677 Ry :2S 004: 2S -451.616781536 Ry :2PP004: 2P* -425.831082318 Ry :2P 004: 2P -395.465732125 Ry :3S 004: 3S -95.621695263 Ry :3PP004: 3P* -84.755732112 Ry :3P 004: 3P -78.837251233 Ry :3DD004: 3D* -59.815401483 Ry :3D 004: 3D -58.549244266 Ry :4S 004: 4S -18.327838537 Ry :4PP004: 4P* -14.331049409 Ry :4P 004: 4P -13.073311812 Ry :4DD004: 4D* -6.524970496 Ry :4D 004: 4D -6.306867629 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172689 0.000000 14883.140835 14889.313524 :RTO002: 2 12.232269 0.000000 2355.955198 2368.187467 :RTO003: 3 15.205382 0.000000 304.046999 319.252381 :RTO004: 4 321.394489 0.000000 350518.776478 350840.170968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025425 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188661 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0003190 for atom 1 spin 1) 0.0001536 :BIG check (qbig,qrms,qtot) 0.106D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74115 DISTAN 0.809D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.395D+01 :INFO : Block 5 0.327D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0059 Expected 0.0627 Next 0.2820 All 1.0137 :INFO : Bounds 0.525D-01 0.200D+00 0.355D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.006 PRED 0.063 NEXT 0.282 :INFO : DMIXM and Projections 0.525D-01 0.282D+00 :DIRP : |BROYD|= 0.242D-02 |PRATT|= 0.169D-03 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.933D-02 |PRATT|= 0.649D-03 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188876 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.530096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.472 0.000 0.000 43.472 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.692 0.000 0.000 127.692 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.472 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.692 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.472000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.692000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51696E+00 :EFG001: EFG = 1.43501 *10**21 V / m**2 V20 TOT/SRF= 1.24275 -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 -0.71750 0.00000 0.00000 -0.71750 0.00000 0.00000 0.00000 -0.71750 0.00000 0.00000 -0.71750 0.00000 0.00000 0.00000 1.43501 0.00000 0.00000 1.43501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.52234 *10**21 V / m**2 V20 TOT/SRF= -0.45236 -0.04965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26117 0.00000 0.00000 0.26117 0.00000 0.00000 0.00000 0.26117 0.00000 0.00000 0.26117 0.00000 0.00000 0.00000 -0.52234 0.00000 0.00000 -0.52234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22749 *10**21 V / m**2 V20 TOT/SRF= 1.06303 -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 -0.61374 0.00000 0.00000 -0.61374 0.00000 0.00000 0.00000 -0.61374 0.00000 0.00000 -0.61374 0.00000 0.00000 0.00000 1.22749 0.00000 0.00000 1.22749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.99993 *10**21 V / m**2 V20 TOT/SRF= 0.86596 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49996 0.00000 0.00000 -0.49996 0.00000 0.00000 0.00000 -0.49996 0.00000 0.00000 -0.49996 0.00000 0.00000 0.00000 0.99993 0.00000 0.00000 0.99993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.316 0.000 0.000 443.316 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 918.205 0.000 0.000 918.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126533E-02 :DEN : DENSITY INTEGRALS = -15949.624333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20926 -0.39483 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169117 -3.3169117 -3.3118058 -3.3118058 -3.3021926 :EIG00006: -3.3010437 -1.6921370 -1.6746919 -0.7685680 -0.6610174 :EIG00011: -0.5038478 -0.5038478 -0.4790041 -0.4688174 -0.4688174 :EIG00016: -0.3802801 -0.2201396 -0.1127143 0.2688444 0.3089762 :EIG00021: 0.3139350 0.3300334 0.3300334 0.3446142 0.3446142 :EIG00026: 0.3574835 0.4024180 0.4070571 0.4070571 0.4516004 :EIG00031: 0.4516004 0.5190952 0.5520229 0.5821776 0.5868525 :EIG00036: 0.5868525 0.6066794 0.7365298 0.7878443 0.8012461 :EIG00041: 0.8012461 0.8120951 0.8759579 0.8794411 0.8886233 :EIG00046: 0.8886233 0.8982301 0.8982301 0.8999846 0.9016884 :EIG00051: 0.9100529 0.9100529 0.9148184 0.9187786 0.9233467 :EIG00056: 0.9233467 0.9544110 0.9732222 0.9994870 1.0321585 :EIG00061: 1.0550903 1.0894490 1.1237998 1.1237998 1.1243057 :EIG00066: 1.1297718 1.1297718 1.2247266 1.2977880 1.2977880 :EIG00071: 1.3100625 1.3894656 1.4506541 1.4506541 1.4805333 :EIG00076: 1.5034833 1.5181911 1.5726352 1.6783124 1.6783124 :EIG00081: 1.7023763 1.7505038 1.7505038 1.9064677 1.9473701 :EIG00086: 1.9473701 1.9628329 1.9911322 1.9911322 ******************************************************** :KPT : NUMBER 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 0.449731 2.00000000 :BAN00029: 29 0.402442 0.452463 2.00000000 :BAN00030: 30 0.425005 0.463615 2.00000000 :BAN00031: 31 0.451600 0.479663 2.00000000 :BAN00032: 32 0.466216 0.525062 2.00000000 :BAN00033: 33 0.492472 0.552023 2.00000000 :BAN00034: 34 0.494870 0.587251 1.99759444 :BAN00035: 35 0.523066 0.587251 1.99471954 :BAN00036: 36 0.532007 0.600278 1.77879924 :BAN00037: 37 0.551646 0.708649 0.12189096 :BAN00038: 38 0.553320 0.738216 0.10699582 :BAN00039: 39 0.629359 0.789125 0.00000000 :BAN00040: 40 0.629780 0.801246 0.00000000 :BAN00041: 41 0.792170 0.876196 0.00000000 :BAN00042: 42 0.812095 0.877506 0.00000000 :BAN00043: 43 0.856325 0.883547 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2507 1.3124 1.0698 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2535 0.4001 0.3154 0.4113 6.0273 0.5062 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.597149 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6832 0.0995 0.0103 0.5626 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4332 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4108 1.6656 0.4112 0.0981 0.5002 0.0098 0.5097 :VZZ002: EFG INSIDE SPHERE 2 = -0.441324 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305477 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.985858 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384801903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8256882495 = 26.1621928987 sum_i Sigma_oo(i)*n(i)/2= 81.8011471314 *n/2= 81.8535159305 :EORB -0.592079800392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212155571 Ry :2S 001: 2S -59.139452337 Ry :2PP001: 2P* -50.841455162 Ry :2P 001: 2P -49.924048534 Ry :3S 001: 3S -5.803591070 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 -152.082974999 Ry :2S 002: 2S -11.711654279 Ry :2PP002: 2P* -8.117069612 Ry :2P 002: 2P -8.049751757 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508577747 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.600 0.000 0.000 -790.600 :1S 004: 1S -2844.632494266 Ry :2S 004: 2S -451.616708218 Ry :2PP004: 2P* -425.831005081 Ry :2P 004: 2P -395.465656256 Ry :3S 004: 3S -95.621656875 Ry :3PP004: 3P* -84.755692015 Ry :3P 004: 3P -78.837212875 Ry :3DD004: 3D* -59.815358342 Ry :3D 004: 3D -58.549201748 Ry :4S 004: 4S -18.327833659 Ry :4PP004: 4P* -14.331045328 Ry :4P 004: 4P -13.073309105 Ry :4DD004: 4D* -6.524969704 Ry :4D 004: 4D -6.306867234 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172321 0.000000 14883.141628 14889.313950 :RTO002: 2 12.232510 0.000000 2355.955024 2368.187534 :RTO003: 3 15.205452 0.000000 304.047025 319.252477 :RTO004: 4 321.394489 0.000000 350518.770086 350840.164575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188876 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000689 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000819 :DIS : CHARGE DISTANCE ( 0.0001470 for atom 1 spin 1) 0.0000937 :BIG check (qbig,qrms,qtot) 0.490D-04 0.698D-04 0.937D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74114 DISTAN 0.320D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.117D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.261D+01 :INFO : Block 5 0.232D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.3320 Expected 0.2820 Next 0.9804 All 0.2647 :INFO : Bounds 0.105D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.574 RED 0.332 PRED 0.282 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.126D-03 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.507D-03 |PRATT|= 0.333D-03 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.529960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.846 0.000 0.000 43.846 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 43.846 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 43.846000000 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 -------- --------- :ITE205:205. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51697E+00 :EFG001: EFG = 1.43840 *10**21 V / m**2 V20 TOT/SRF= 1.24569 -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 -0.71920 0.00000 0.00000 -0.71920 0.00000 0.00000 0.00000 -0.71920 0.00000 0.00000 -0.71920 0.00000 0.00000 0.00000 1.43840 0.00000 0.00000 1.43840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.52373 *10**21 V / m**2 V20 TOT/SRF= -0.45356 -0.04965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26186 0.00000 0.00000 0.26186 0.00000 0.00000 0.00000 0.26186 0.00000 0.00000 0.26186 0.00000 0.00000 0.00000 -0.52373 0.00000 0.00000 -0.52373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22759 *10**21 V / m**2 V20 TOT/SRF= 1.06312 -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 -0.61379 0.00000 0.00000 -0.61379 0.00000 0.00000 0.00000 -0.61379 0.00000 0.00000 -0.61379 0.00000 0.00000 0.00000 1.22759 0.00000 0.00000 1.22759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.99891 *10**21 V / m**2 V20 TOT/SRF= 0.86508 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49946 0.00000 0.00000 -0.49946 0.00000 0.00000 0.00000 -0.49946 0.00000 0.00000 -0.49946 0.00000 0.00000 0.00000 0.99891 0.00000 0.00000 0.99891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.247 0.000 0.000 443.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4646571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840070E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749118E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126571E-02 :DEN : DENSITY INTEGRALS = -15949.624541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39482 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20925 -0.39482 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169057 -3.3169057 -3.3117998 -3.3117998 -3.3021894 :EIG00006: -3.3010405 -1.6921384 -1.6746933 -0.7685666 -0.6610142 :EIG00011: -0.5038496 -0.5038496 -0.4790059 -0.4688192 -0.4688192 :EIG00016: -0.3802799 -0.2201363 -0.1127119 0.2688463 0.3089781 :EIG00021: 0.3139364 0.3300350 0.3300350 0.3446184 0.3446184 :EIG00026: 0.3574864 0.4024255 0.4070612 0.4070612 0.4516032 :EIG00031: 0.4516032 0.5190994 0.5520293 0.5821801 0.5868573 :EIG00036: 0.5868573 0.6066870 0.7365306 0.7878446 0.8012485 :EIG00041: 0.8012485 0.8120953 0.8759613 0.8794411 0.8886235 :EIG00046: 0.8886235 0.8982303 0.8982303 0.8999847 0.9016885 :EIG00051: 0.9100533 0.9100533 0.9148189 0.9187788 0.9233472 :EIG00056: 0.9233472 0.9544086 0.9732238 0.9994858 1.0321601 :EIG00061: 1.0550882 1.0894508 1.1238010 1.1238010 1.1243057 :EIG00066: 1.1297726 1.1297726 1.2247263 1.2977888 1.2977888 :EIG00071: 1.3100639 1.3894658 1.4506548 1.4506548 1.4805369 :EIG00076: 1.5034859 1.5181918 1.5726336 1.6783143 1.6783143 :EIG00081: 1.7023784 1.7505042 1.7505042 1.9064688 1.9473701 :EIG00086: 1.9473701 1.9628333 1.9911335 1.9911335 ******************************************************** :KPT : NUMBER 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 0.449735 2.00000000 :BAN00029: 29 0.402449 0.452466 2.00000000 :BAN00030: 30 0.425010 0.463618 2.00000000 :BAN00031: 31 0.451603 0.479670 2.00000000 :BAN00032: 32 0.466221 0.525067 2.00000000 :BAN00033: 33 0.492475 0.552029 2.00000000 :BAN00034: 34 0.494875 0.587256 1.99759279 :BAN00035: 35 0.523072 0.587256 1.99470633 :BAN00036: 36 0.532011 0.600281 1.77880562 :BAN00037: 37 0.551649 0.708651 0.12188799 :BAN00038: 38 0.553325 0.738217 0.10699383 :BAN00039: 39 0.629365 0.789127 0.00000000 :BAN00040: 40 0.629786 0.801249 0.00000000 :BAN00041: 41 0.792172 0.876196 0.00000000 :BAN00042: 42 0.812095 0.877506 0.00000000 :BAN00043: 43 0.856326 0.883548 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08494 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1199 0.0246 2.0953 4.2790 0.0000 1.2508 1.3155 1.0686 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0301 0.5060 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.659792 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6825 0.0995 0.0103 0.5622 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6649 0.4112 0.0981 0.5000 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.423231 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418744 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3113 0.3252 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306627 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446012 :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 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3602 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.984015 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386108374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212162002 Ry :2S 001: 2S -59.139454945 Ry :2PP001: 2P* -50.841458350 Ry :2P 001: 2P -49.924051669 Ry :3S 001: 3S -5.803586247 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.413 0.000 0.000 -399.413 :1S 002: 1S -152.082975772 Ry :2S 002: 2S -11.711654064 Ry :2PP002: 2P* -8.117069466 Ry :2P 002: 2P -8.049751608 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508562467 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.657 0.000 0.000 -790.657 :1S 004: 1S -2844.632497868 Ry :2S 004: 2S -451.616710414 Ry :2PP004: 2P* -425.831007614 Ry :2P 004: 2P -395.465658672 Ry :3S 004: 3S -95.621656217 Ry :3PP004: 3P* -84.755691489 Ry :3P 004: 3P -78.837212230 Ry :3DD004: 3D* -59.815358059 Ry :3D 004: 3D -58.549201419 Ry :4S 004: 4S -18.327831943 Ry :4PP004: 4P* -14.331043672 Ry :4P 004: 4P -13.073307493 Ry :4DD004: 4D* -6.524968294 Ry :4D 004: 4D -6.306865846 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171278 0.000000 14883.141737 14889.313015 :RTO002: 2 12.230401 0.000000 2355.955045 2368.185446 :RTO003: 3 15.205362 0.000000 304.047012 319.252375 :RTO004: 4 321.392632 0.000000 350518.770335 350840.162967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7156816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8733593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9015700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187438 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001808 :DIS : CHARGE DISTANCE ( 0.0020770 for atom 1 spin 1) 0.0008009 :BIG check (qbig,qrms,qtot) 0.692D-03 0.795D-03 0.801D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74107 DISTAN 0.976D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.862D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.256D+01 :INFO : Block 5 0.228D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 5.6226 Expected 0.9804 Next 0.1362 All 6.8813 :INFO : Bounds 0.510D-01 0.200D+00 0.734D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.641 RED 5.623 PRED 0.980 NEXT 0.136 :INFO : DMIXM and Projections 0.510D-01 0.136D+00 :DIRP : |BROYD|= 0.870D-04 |PRATT|= 0.196D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.115D-02 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188904 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434274 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.834 0.000 0.000 43.834 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 43.834 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 43.834000000 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 -------- --------- :ITE206:206. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51697E+00 :EFG001: EFG = 1.43616 *10**21 V / m**2 V20 TOT/SRF= 1.24375 -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 -0.71808 0.00000 0.00000 -0.71808 0.00000 0.00000 0.00000 -0.71808 0.00000 0.00000 -0.71808 0.00000 0.00000 0.00000 1.43616 0.00000 0.00000 1.43616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.52310 *10**21 V / m**2 V20 TOT/SRF= -0.45302 -0.04965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26155 0.00000 0.00000 0.26155 0.00000 0.00000 0.00000 0.26155 0.00000 0.00000 0.26155 0.00000 0.00000 0.00000 -0.52310 0.00000 0.00000 -0.52310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22754 *10**21 V / m**2 V20 TOT/SRF= 1.06308 -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 -0.61377 0.00000 0.00000 -0.61377 0.00000 0.00000 0.00000 -0.61377 0.00000 0.00000 -0.61377 0.00000 0.00000 0.00000 1.22754 0.00000 0.00000 1.22754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.99947 *10**21 V / m**2 V20 TOT/SRF= 0.86557 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49973 0.00000 0.00000 -0.49973 0.00000 0.00000 0.00000 -0.49973 0.00000 0.00000 -0.49973 0.00000 0.00000 0.00000 0.99947 0.00000 0.00000 0.99947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.235 0.000 0.000 443.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.249 0.000 0.000 918.249 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749106E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749106E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126549E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126549E-02 :DEN : DENSITY INTEGRALS = -15949.624488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39482 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22439 -0.84268 v5,v5c,v5x -1.20925 -0.39482 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168987 -3.3168987 -3.3117928 -3.3117928 -3.3021792 :EIG00006: -3.3010303 -1.6921402 -1.6746951 -0.7685695 -0.6610181 :EIG00011: -0.5038511 -0.5038511 -0.4790070 -0.4688207 -0.4688207 :EIG00016: -0.3802818 -0.2201365 -0.1127122 0.2688456 0.3089797 :EIG00021: 0.3139334 0.3300323 0.3300323 0.3446214 0.3446214 :EIG00026: 0.3574864 0.4024297 0.4070625 0.4070625 0.4516001 :EIG00031: 0.4516001 0.5191054 0.5520349 0.5821844 0.5868627 :EIG00036: 0.5868627 0.6066925 0.7365299 0.7878454 0.8012513 :EIG00041: 0.8012513 0.8120938 0.8759648 0.8794380 0.8886204 :EIG00046: 0.8886204 0.8982275 0.8982275 0.8999817 0.9016860 :EIG00051: 0.9100503 0.9100503 0.9148191 0.9187758 0.9233440 :EIG00056: 0.9233440 0.9544077 0.9732217 0.9994845 1.0321582 :EIG00061: 1.0550869 1.0894509 1.1238001 1.1238001 1.1243044 :EIG00066: 1.1297715 1.1297715 1.2247264 1.2977878 1.2977878 :EIG00071: 1.3100629 1.3894657 1.4506542 1.4506542 1.4805378 :EIG00076: 1.5034854 1.5181918 1.5726331 1.6783149 1.6783149 :EIG00081: 1.7023792 1.7505030 1.7505030 1.9064688 1.9473697 :EIG00086: 1.9473697 1.9628336 1.9911335 1.9911335 ******************************************************** :KPT : NUMBER 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 0.449738 2.00000000 :BAN00029: 29 0.402453 0.452465 2.00000000 :BAN00030: 30 0.425012 0.463615 2.00000000 :BAN00031: 31 0.451600 0.479675 2.00000000 :BAN00032: 32 0.466226 0.525073 2.00000000 :BAN00033: 33 0.492478 0.552035 2.00000000 :BAN00034: 34 0.494881 0.587261 1.99759206 :BAN00035: 35 0.523078 0.587261 1.99469932 :BAN00036: 36 0.532016 0.600284 1.77881353 :BAN00037: 37 0.551652 0.708654 0.12189392 :BAN00038: 38 0.553328 0.738217 0.10700117 :BAN00039: 39 0.629371 0.789129 0.00000000 :BAN00040: 40 0.629791 0.801251 0.00000000 :BAN00041: 41 0.792175 0.876193 0.00000000 :BAN00042: 42 0.812094 0.877504 0.00000000 :BAN00043: 43 0.856324 0.883545 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08494 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1199 0.0246 2.0953 4.2790 0.0000 1.2507 1.3155 1.0686 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0300 0.5060 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.661027 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6825 0.0995 0.0103 0.5622 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6649 0.4112 0.0981 0.5000 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.423291 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: 1.8551 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3113 0.3251 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306616 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 5.0040 0.3806 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3602 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.983973 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386003590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212145412 Ry :2S 001: 2S -59.139440364 Ry :2PP001: 2P* -50.841443430 Ry :2P 001: 2P -49.924036781 Ry :3S 001: 3S -5.803577804 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 -152.082979910 Ry :2S 002: 2S -11.711657199 Ry :2PP002: 2P* -8.117072688 Ry :2P 002: 2P -8.049754825 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508572685 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.639 0.000 0.000 -790.639 :1S 004: 1S -2844.632500775 Ry :2S 004: 2S -451.616713853 Ry :2PP004: 2P* -425.831010922 Ry :2P 004: 2P -395.465662025 Ry :3S 004: 3S -95.621660726 Ry :3PP004: 3P* -84.755695951 Ry :3P 004: 3P -78.837216729 Ry :3DD004: 3D* -59.815362431 Ry :3D 004: 3D -58.549205807 Ry :4S 004: 4S -18.327836352 Ry :4PP004: 4P* -14.331048021 Ry :4P 004: 4P -13.073311778 Ry :4DD004: 4D* -6.524972394 Ry :4D 004: 4D -6.306869921 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171273 0.000000 14883.141628 14889.312901 :RTO002: 2 12.230415 0.000000 2355.955048 2368.185463 :RTO003: 3 15.205384 0.000000 304.047019 319.252404 :RTO004: 4 321.392766 0.000000 350518.770302 350840.163068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7157228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8733061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9015872 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187555 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188904 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001812 :DIS : CHARGE DISTANCE ( 0.0020269 for atom 1 spin 1) 0.0007821 :BIG check (qbig,qrms,qtot) 0.676D-03 0.776D-03 0.782D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74111 DISTAN 0.963D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.839D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.219D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9800 Expected 0.1362 Next 0.0989 All 0.9738 :INFO : Bounds 0.524D-01 0.200D+00 0.101D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 0.980 PRED 0.136 NEXT 0.099 :INFO : DMIXM and Projections 0.524D-01 0.989D-01 :DIRP : |BROYD|= 0.817D-03 |PRATT|= 0.202D-03 ANGLE= 111.1 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.115D-02 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025008 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189069 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.830 0.000 0.000 43.830 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 43.830 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 43.830000000 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 -------- --------- :ITE207:207. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51696E+00 :EFG001: EFG = 1.44082 *10**21 V / m**2 V20 TOT/SRF= 1.24779 -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 -0.72041 0.00000 0.00000 -0.72041 0.00000 0.00000 0.00000 -0.72041 0.00000 0.00000 -0.72041 0.00000 0.00000 0.00000 1.44082 0.00000 0.00000 1.44082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.52933 *10**21 V / m**2 V20 TOT/SRF= -0.45841 -0.04966 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26466 0.00000 0.00000 0.26466 0.00000 0.00000 0.00000 0.26466 0.00000 0.00000 0.26466 0.00000 0.00000 0.00000 -0.52933 0.00000 0.00000 -0.52933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22783 *10**21 V / m**2 V20 TOT/SRF= 1.06333 -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 -0.61391 0.00000 0.00000 -0.61391 0.00000 0.00000 0.00000 -0.61391 0.00000 0.00000 -0.61391 0.00000 0.00000 0.00000 1.22783 0.00000 0.00000 1.22783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.99667 *10**21 V / m**2 V20 TOT/SRF= 0.86314 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49833 0.00000 0.00000 -0.49833 0.00000 0.00000 0.00000 -0.49833 0.00000 0.00000 -0.49833 0.00000 0.00000 0.00000 0.99667 0.00000 0.00000 0.99667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.409 0.000 0.000 443.409 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4643870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4643870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837065E-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 0.4126641E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126641E-02 :DEN : DENSITY INTEGRALS = -15949.624121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22441 -0.84267 v5,v5c,v5x -1.20929 -0.39487 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169827 -3.3169827 -3.3118770 -3.3118770 -3.3022484 :EIG00006: -3.3010995 -1.6921247 -1.6746798 -0.7685479 -0.6609901 :EIG00011: -0.5038372 -0.5038372 -0.4789970 -0.4688069 -0.4688069 :EIG00016: -0.3802685 -0.2201460 -0.1127195 0.2688429 0.3089622 :EIG00021: 0.3139560 0.3300510 0.3300510 0.3445906 0.3445906 :EIG00026: 0.3574756 0.4023675 0.4070430 0.4070430 0.4516219 :EIG00031: 0.4516219 0.5190582 0.5519573 0.5821506 0.5868126 :EIG00036: 0.5868126 0.6066171 0.7365319 0.7878395 0.8012248 :EIG00041: 0.8012248 0.8121066 0.8759152 0.8794627 0.8886455 :EIG00046: 0.8886455 0.8982497 0.8982497 0.9000056 0.9017052 :EIG00051: 0.9100738 0.9100738 0.9148143 0.9187993 0.9233697 :EIG00056: 0.9233697 0.9544173 0.9732370 0.9994951 1.0321734 :EIG00061: 1.0550990 1.0894471 1.1238012 1.1238012 1.1243140 :EIG00066: 1.1297769 1.1297769 1.2247236 1.2977930 1.2977930 :EIG00071: 1.3100706 1.3894605 1.4506538 1.4506538 1.4805196 :EIG00076: 1.5034832 1.5181867 1.5726377 1.6783059 1.6783059 :EIG00081: 1.7023631 1.7505100 1.7505100 1.9064652 1.9473705 :EIG00086: 1.9473705 1.9628294 1.9911302 1.9911302 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383799 0.449711 2.00000000 :BAN00029: 29 0.402391 0.452474 2.00000000 :BAN00030: 30 0.424980 0.463633 2.00000000 :BAN00031: 31 0.451622 0.479615 2.00000000 :BAN00032: 32 0.466177 0.525024 2.00000000 :BAN00033: 33 0.492447 0.551957 2.00000000 :BAN00034: 34 0.494822 0.587212 1.99760485 :BAN00035: 35 0.523015 0.587212 1.99478992 :BAN00036: 36 0.531968 0.600257 1.77871157 :BAN00037: 37 0.551610 0.708627 0.12189981 :BAN00038: 38 0.553283 0.738213 0.10699385 :BAN00039: 39 0.629306 0.789112 0.00000000 :BAN00040: 40 0.629726 0.801225 0.00000000 :BAN00041: 41 0.792151 0.876217 0.00000000 :BAN00042: 42 0.812107 0.877521 0.00000000 :BAN00043: 43 0.856336 0.883563 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1204 0.0246 2.0953 4.2790 0.0000 1.2508 1.3156 1.0687 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0305 0.5060 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.661982 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6824 0.0995 0.0103 0.5621 1.1202 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4332 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6648 0.4112 0.0981 0.5000 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.422497 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418678 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3112 0.3252 0.0161 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306741 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445976 :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 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3602 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.984767 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.387350223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212283932 Ry :2S 001: 2S -59.139567489 Ry :2PP001: 2P* -50.841572644 Ry :2P 001: 2P -49.924165796 Ry :3S 001: 3S -5.803660093 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.472 0.000 0.000 -399.472 :1S 002: 1S -152.082958185 Ry :2S 002: 2S -11.711643596 Ry :2PP002: 2P* -8.117058390 Ry :2P 002: 2P -8.049740566 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508507093 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.735 0.000 0.000 -790.735 :1S 004: 1S -2844.632468774 Ry :2S 004: 2S -451.616679562 Ry :2PP004: 2P* -425.830977219 Ry :2P 004: 2P -395.465628122 Ry :3S 004: 3S -95.621621958 Ry :3PP004: 3P* -84.755657363 Ry :3P 004: 3P -78.837178029 Ry :3DD004: 3D* -59.815324208 Ry :3D 004: 3D -58.549167525 Ry :4S 004: 4S -18.327801143 Ry :4PP004: 4P* -14.331013303 Ry :4P 004: 4P -13.073277620 Ry :4DD004: 4D* -6.524939707 Ry :4D 004: 4D -6.306837447 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171306 0.000000 14883.142577 14889.313883 :RTO002: 2 12.230321 0.000000 2355.954981 2368.185302 :RTO003: 3 15.205249 0.000000 304.046978 319.252227 :RTO004: 4 321.391705 0.000000 350518.769911 350840.161616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7153072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8737747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186778 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025008 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189069 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001813 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002020 :DIS : CHARGE DISTANCE ( 0.0024710 for atom 1 spin 1) 0.0009535 :BIG check (qbig,qrms,qtot) 0.824D-03 0.942D-03 0.954D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74076 DISTAN 0.112D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.2077 Expected 0.0989 Next 0.0846 All 1.2506 :INFO : Bounds 0.419D-01 0.200D+00 0.118D+01 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 1.208 PRED 0.099 NEXT 0.085 :INFO : DMIXM and Projections 0.419D-01 0.846D-01 :DIRP : |BROYD|= 0.572D-04 |PRATT|= 0.192D-03 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.115D-02 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706180 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.937 0.000 0.000 43.937 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 43.937 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 43.937000000 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 -------- --------- :ITE208:208. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51695E+00 :EFG001: EFG = 1.43774 *10**21 V / m**2 V20 TOT/SRF= 1.24512 -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 -0.71887 0.00000 0.00000 -0.71887 0.00000 0.00000 0.00000 -0.71887 0.00000 0.00000 -0.71887 0.00000 0.00000 0.00000 1.43774 0.00000 0.00000 1.43774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.52919 *10**21 V / m**2 V20 TOT/SRF= -0.45829 -0.04966 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26460 0.00000 0.00000 0.26460 0.00000 0.00000 0.00000 0.26460 0.00000 0.00000 0.26460 0.00000 0.00000 0.00000 -0.52919 0.00000 0.00000 -0.52919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22778 *10**21 V / m**2 V20 TOT/SRF= 1.06329 -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 -0.61389 0.00000 0.00000 -0.61389 0.00000 0.00000 0.00000 -0.61389 0.00000 0.00000 -0.61389 0.00000 0.00000 0.00000 1.22778 0.00000 0.00000 1.22778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.99724 *10**21 V / m**2 V20 TOT/SRF= 0.86364 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49862 0.00000 0.00000 -0.49862 0.00000 0.00000 0.00000 -0.49862 0.00000 0.00000 -0.49862 0.00000 0.00000 0.00000 0.99724 0.00000 0.00000 0.99724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.493 0.000 0.000 443.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.296 0.000 0.000 918.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4643896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4643896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749121E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749121E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126619E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126619E-02 :DEN : DENSITY INTEGRALS = -15949.623628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22441 -0.84267 v5,v5c,v5x -1.20931 -0.39488 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169970 -3.3169970 -3.3118913 -3.3118913 -3.3022557 :EIG00006: -3.3011068 -1.6921226 -1.6746777 -0.7685474 -0.6609904 :EIG00011: -0.5038347 -0.5038347 -0.4789951 -0.4688045 -0.4688045 :EIG00016: -0.3802679 -0.2201506 -0.1127230 0.2688404 0.3089589 :EIG00021: 0.3139568 0.3300511 0.3300511 0.3445841 0.3445841 :EIG00026: 0.3574714 0.4023540 0.4070372 0.4070372 0.4516213 :EIG00031: 0.4516213 0.5190510 0.5519428 0.5821460 0.5868040 :EIG00036: 0.5868040 0.6066023 0.7365312 0.7878387 0.8012203 :EIG00041: 0.8012203 0.8121072 0.8759061 0.8794642 0.8886469 :EIG00046: 0.8886469 0.8982507 0.8982507 0.9000070 0.9017062 :EIG00051: 0.9100747 0.9100747 0.9148129 0.9188005 0.9233708 :EIG00056: 0.9233708 0.9544200 0.9732364 0.9994968 1.0321730 :EIG00061: 1.0551016 1.0894451 1.1237998 1.1237998 1.1243148 :EIG00066: 1.1297762 1.1297762 1.2247233 1.2977924 1.2977924 :EIG00071: 1.3100700 1.3894591 1.4506527 1.4506527 1.4805143 :EIG00076: 1.5034805 1.5181853 1.5726393 1.6783032 1.6783032 :EIG00081: 1.7023589 1.7505101 1.7505101 1.9064636 1.9473704 :EIG00086: 1.9473704 1.9628283 1.9911284 1.9911284 ******************************************************** :KPT : NUMBER 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 0.449705 2.00000000 :BAN00029: 29 0.402378 0.452472 2.00000000 :BAN00030: 30 0.424971 0.463632 2.00000000 :BAN00031: 31 0.451621 0.479604 2.00000000 :BAN00032: 32 0.466168 0.525017 2.00000000 :BAN00033: 33 0.492441 0.551943 2.00000000 :BAN00034: 34 0.494812 0.587204 1.99760767 :BAN00035: 35 0.523004 0.587204 1.99480831 :BAN00036: 36 0.531960 0.600253 1.77867964 :BAN00037: 37 0.551602 0.708622 0.12190611 :BAN00038: 38 0.553275 0.738212 0.10699827 :BAN00039: 39 0.629294 0.789109 0.00000000 :BAN00040: 40 0.629714 0.801220 0.00000000 :BAN00041: 41 0.792147 0.876218 0.00000000 :BAN00042: 42 0.812107 0.877522 0.00000000 :BAN00043: 43 0.856336 0.883563 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1204 0.0246 2.0953 4.2790 0.0000 1.2507 1.3156 1.0687 2.4854 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0305 0.5060 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.663508 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6823 0.0995 0.0103 0.5621 1.1202 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4332 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6648 0.4112 0.0981 0.4999 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.422297 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 4.4927 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3112 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306746 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445965 :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 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3602 0.3456 0.1564 0.3731 :VZZ004: EFG INSIDE SPHERE 4 = 0.985026 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.387661552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212291185 Ry :2S 001: 2S -59.139577107 Ry :2PP001: 2P* -50.841581938 Ry :2P 001: 2P -49.924175119 Ry :3S 001: 3S -5.803672129 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.526 0.000 0.000 -399.526 :1S 002: 1S -152.082957465 Ry :2S 002: 2S -11.711643920 Ry :2PP002: 2P* -8.117058635 Ry :2P 002: 2P -8.049740815 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508514623 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.712 0.000 0.000 -790.712 :1S 004: 1S -2844.632466917 Ry :2S 004: 2S -451.616678167 Ry :2PP004: 2P* -425.830975708 Ry :2P 004: 2P -395.465626651 Ry :3S 004: 3S -95.621621532 Ry :3PP004: 3P* -84.755656894 Ry :3P 004: 3P -78.837177596 Ry :3DD004: 3D* -59.815323656 Ry :3D 004: 3D -58.549166989 Ry :4S 004: 4S -18.327800799 Ry :4PP004: 4P* -14.331012919 Ry :4P 004: 4P -13.073277197 Ry :4DD004: 4D* -6.524939158 Ry :4D 004: 4D -6.306836881 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171337 0.000000 14883.142571 14889.313908 :RTO002: 2 12.230306 0.000000 2355.954962 2368.185268 :RTO003: 3 15.205272 0.000000 304.046986 319.252258 :RTO004: 4 321.391706 0.000000 350518.769825 350840.161531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7152193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8738422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009829 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001707 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002111 :DIS : CHARGE DISTANCE ( 0.0025296 for atom 1 spin 1) 0.0009736 :BIG check (qbig,qrms,qtot) 0.843D-03 0.964D-03 0.974D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74076 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0187 Expected 0.0846 Next 0.0599 All 1.0215 :INFO : Bounds 0.410D-01 0.200D+00 0.167D+01 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 3.892 RED 1.019 PRED 0.085 NEXT 0.060 :INFO : DMIXM and Projections 0.410D-01 0.599D-01 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.195D-03 ANGLE= 45.1 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.115D-02 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024641 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189103 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.967 0.000 0.000 43.967 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.584 0.000 0.000 127.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.967 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.584000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.45534 *10**21 V / m**2 V20 TOT/SRF= 1.26036 -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 -0.72767 0.00000 0.00000 -0.72767 0.00000 0.00000 0.00000 -0.72767 0.00000 0.00000 -0.72767 0.00000 0.00000 0.00000 1.45534 0.00000 0.00000 1.45534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52724 *10**21 V / m**2 V20 TOT/SRF= -0.45660 -0.04964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26362 0.00000 0.00000 0.26362 0.00000 0.00000 0.00000 0.26362 0.00000 0.00000 0.26362 0.00000 0.00000 0.00000 -0.52724 0.00000 0.00000 -0.52724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22797 *10**21 V / m**2 V20 TOT/SRF= 1.06345 -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 -0.61398 0.00000 0.00000 -0.61398 0.00000 0.00000 0.00000 -0.61398 0.00000 0.00000 -0.61398 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 = 0.10357E+00 :EFG004: EFG = 0.99477 *10**21 V / m**2 V20 TOT/SRF= 0.86150 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49739 0.00000 0.00000 -0.49739 0.00000 0.00000 0.00000 -0.49739 0.00000 0.00000 -0.49739 0.00000 0.00000 0.00000 0.99477 0.00000 0.00000 0.99477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.891 0.000 0.000 442.891 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 918.456 0.000 0.000 918.456 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749200E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749200E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126710E-02 :DEN : DENSITY INTEGRALS = -15949.626658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20921 -0.39477 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168728 -3.3168728 -3.3117669 -3.3117669 -3.3021824 :EIG00006: -3.3010334 -1.6921420 -1.6746969 -0.7685619 -0.6610037 :EIG00011: -0.5038557 -0.5038557 -0.4790107 -0.4688254 -0.4688254 :EIG00016: -0.3802776 -0.2201174 -0.1126976 0.2688557 0.3089870 :EIG00021: 0.3139402 0.3300405 0.3300405 0.3446374 0.3446374 :EIG00026: 0.3575012 0.4024645 0.4070812 0.4070812 0.4516128 :EIG00031: 0.4516128 0.5191149 0.5520663 0.5821887 0.5868781 :EIG00036: 0.5868781 0.6067263 0.7365347 0.7878462 0.8012591 :EIG00041: 0.8012591 0.8120976 0.8759842 0.8794443 0.8886276 :EIG00046: 0.8886276 0.8982352 0.8982352 0.8999888 0.9016924 :EIG00051: 0.9100592 0.9100592 0.9148239 0.9187835 0.9233531 :EIG00056: 0.9233531 0.9543994 0.9732338 0.9994820 1.0321690 :EIG00061: 1.0550801 1.0894594 1.1238081 1.1238081 1.1243052 :EIG00066: 1.1297780 1.1297780 1.2247262 1.2977933 1.2977933 :EIG00071: 1.3100697 1.3894704 1.4506601 1.4506601 1.4805555 :EIG00076: 1.5034988 1.5181961 1.5726278 1.6783238 1.6783238 :EIG00081: 1.7023925 1.7505061 1.7505061 1.9064749 1.9473706 :EIG00086: 1.9473706 1.9628369 1.9911409 1.9911409 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449755 2.00000000 :BAN00029: 29 0.402488 0.452479 2.00000000 :BAN00030: 30 0.425037 0.463629 2.00000000 :BAN00031: 31 0.451613 0.479701 2.00000000 :BAN00032: 32 0.466242 0.525083 2.00000000 :BAN00033: 33 0.492488 0.552066 2.00000000 :BAN00034: 34 0.494901 0.587276 1.99758545 :BAN00035: 35 0.523098 0.587276 1.99464699 :BAN00036: 36 0.532029 0.600289 1.77892993 :BAN00037: 37 0.551672 0.708663 0.12186288 :BAN00038: 38 0.553346 0.738223 0.10697222 :BAN00039: 39 0.629395 0.789136 0.00000000 :BAN00040: 40 0.629815 0.801259 0.00000000 :BAN00041: 41 0.792181 0.876199 0.00000000 :BAN00042: 42 0.812098 0.877509 0.00000000 :BAN00043: 43 0.856330 0.883552 0.00000000 Energy to separate low and high energystates: 0.16581 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1198 0.0246 2.0953 4.2790 0.0000 1.2508 1.3154 1.0685 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0300 0.5061 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.653240 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6825 0.0995 0.0103 0.5622 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6649 0.4112 0.0981 0.5000 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.423879 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418687 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3112 0.3252 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306642 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.983072 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.385205878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212190233 Ry :2S 001: 2S -59.139465698 Ry :2PP001: 2P* -50.841471750 Ry :2P 001: 2P -49.924064825 Ry :3S 001: 3S -5.803563275 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.158 0.000 0.000 -399.158 :1S 002: 1S -152.082971095 Ry :2S 002: 2S -11.711647502 Ry :2PP002: 2P* -8.117063014 Ry :2P 002: 2P -8.049745151 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508504105 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.829 0.000 0.000 -790.829 :1S 004: 1S -2844.632493322 Ry :2S 004: 2S -451.616702494 Ry :2PP004: 2P* -425.831000544 Ry :2P 004: 2P -395.465651311 Ry :3S 004: 3S -95.621641394 Ry :3PP004: 3P* -84.755676965 Ry :3P 004: 3P -78.837197471 Ry :3DD004: 3D* -59.815344116 Ry :3D 004: 3D -58.549187374 Ry :4S 004: 4S -18.327818101 Ry :4PP004: 4P* -14.331030238 Ry :4P 004: 4P -13.073294489 Ry :4DD004: 4D* -6.524956548 Ry :4D 004: 4D -6.306854273 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171132 0.000000 14883.142225 14889.313357 :RTO002: 2 12.230436 0.000000 2355.955116 2368.185552 :RTO003: 3 15.205207 0.000000 304.046959 319.252166 :RTO004: 4 321.392116 0.000000 350518.770621 350840.162737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7159216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9016036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024641 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189103 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001882 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0019820 for atom 1 spin 1) 0.0007745 :BIG check (qbig,qrms,qtot) 0.661D-03 0.758D-03 0.774D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74096 DISTAN 0.952D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.844D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.212D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.8130 Expected 0.0599 Next 0.0695 All 0.7871 :INFO : Bounds 0.521D-01 0.200D+00 0.144D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 0.813 PRED 0.060 NEXT 0.070 :INFO : DMIXM and Projections 0.521D-01 0.695D-01 :DIRP : |BROYD|= 0.800D-04 |PRATT|= 0.213D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.115D-02 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.733 0.000 0.000 43.733 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 43.733 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 43.733000000 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 -------- --------- :ITE210:210. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.45828 *10**21 V / m**2 V20 TOT/SRF= 1.26290 -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 -0.72914 0.00000 0.00000 -0.72914 0.00000 0.00000 0.00000 -0.72914 0.00000 0.00000 -0.72914 0.00000 0.00000 0.00000 1.45828 0.00000 0.00000 1.45828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.52723 *10**21 V / m**2 V20 TOT/SRF= -0.45660 -0.04963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26362 0.00000 0.00000 0.26362 0.00000 0.00000 0.00000 0.26362 0.00000 0.00000 0.26362 0.00000 0.00000 0.00000 -0.52723 0.00000 0.00000 -0.52723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22803 *10**21 V / m**2 V20 TOT/SRF= 1.06351 -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 -0.61402 0.00000 0.00000 -0.61402 0.00000 0.00000 0.00000 -0.61402 0.00000 0.00000 -0.61402 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 = 0.10357E+00 :EFG004: EFG = 0.99409 *10**21 V / m**2 V20 TOT/SRF= 0.86091 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49705 0.00000 0.00000 -0.49705 0.00000 0.00000 0.00000 -0.49705 0.00000 0.00000 -0.49705 0.00000 0.00000 0.00000 0.99409 0.00000 0.00000 0.99409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.791 0.000 0.000 442.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4645366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838965E-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 0.4126722E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126722E-02 :DEN : DENSITY INTEGRALS = -15949.626640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20919 -0.39476 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168574 -3.3168574 -3.3117515 -3.3117515 -3.3021735 :EIG00006: -3.3010246 -1.6921445 -1.6746992 -0.7685672 -0.6610105 :EIG00011: -0.5038587 -0.5038587 -0.4790127 -0.4688281 -0.4688281 :EIG00016: -0.3802801 -0.2201126 -0.1126941 0.2688561 0.3089907 :EIG00021: 0.3139343 0.3300359 0.3300359 0.3446445 0.3446445 :EIG00026: 0.3575036 0.4024791 0.4070870 0.4070870 0.4516075 :EIG00031: 0.4516075 0.5191232 0.5520821 0.5821940 0.5868878 :EIG00036: 0.5868878 0.6067421 0.7365344 0.7878472 0.8012638 :EIG00041: 0.8012638 0.8120962 0.8759942 0.8794416 0.8886251 :EIG00046: 0.8886251 0.8982332 0.8982332 0.8999865 0.9016905 :EIG00051: 0.9100573 0.9100573 0.9148254 0.9187810 0.9233508 :EIG00056: 0.9233508 0.9543964 0.9732335 0.9994796 1.0321682 :EIG00061: 1.0550771 1.0894613 1.1238090 1.1238090 1.1243027 :EIG00066: 1.1297779 1.1297779 1.2247260 1.2977926 1.2977926 :EIG00071: 1.3100687 1.3894718 1.4506611 1.4506611 1.4805612 :EIG00076: 1.5035018 1.5181972 1.5726260 1.6783266 1.6783266 :EIG00081: 1.7023973 1.7505044 1.7505044 1.9064765 1.9473701 :EIG00086: 1.9473701 1.9628380 1.9911428 1.9911428 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383807 0.449761 2.00000000 :BAN00029: 29 0.402503 0.452476 2.00000000 :BAN00030: 30 0.425045 0.463625 2.00000000 :BAN00031: 31 0.451607 0.479713 2.00000000 :BAN00032: 32 0.466251 0.525091 2.00000000 :BAN00033: 33 0.492494 0.552082 2.00000000 :BAN00034: 34 0.494912 0.587286 1.99758261 :BAN00035: 35 0.523110 0.587286 1.99462277 :BAN00036: 36 0.532038 0.600293 1.77896880 :BAN00037: 37 0.551681 0.708668 0.12185702 :BAN00038: 38 0.553356 0.738224 0.10696880 :BAN00039: 39 0.629408 0.789139 0.00000000 :BAN00040: 40 0.629828 0.801264 0.00000000 :BAN00041: 41 0.792186 0.876197 0.00000000 :BAN00042: 42 0.812096 0.877507 0.00000000 :BAN00043: 43 0.856329 0.883551 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1198 0.0246 2.0953 4.2790 0.0000 1.2508 1.3154 1.0685 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.3999 0.3153 0.4119 6.0299 0.5061 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.651900 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6825 0.0995 0.0103 0.5622 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4105 1.6650 0.4112 0.0981 0.5000 0.0099 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.424110 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 4.4927 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3112 0.3252 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306610 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.982785 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384957842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212184656 Ry :2S 001: 2S -59.139456666 Ry :2PP001: 2P* -50.841463200 Ry :2P 001: 2P -49.924056231 Ry :3S 001: 3S -5.803550042 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.092 0.000 0.000 -399.092 :1S 002: 1S -152.082975154 Ry :2S 002: 2S -11.711649474 Ry :2PP002: 2P* -8.117065148 Ry :2P 002: 2P -8.049747276 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508513842 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.864 0.000 0.000 -790.864 :1S 004: 1S -2844.632500534 Ry :2S 004: 2S -451.616708757 Ry :2PP004: 2P* -425.831007027 Ry :2P 004: 2P -395.465657718 Ry :3S 004: 3S -95.621645682 Ry :3PP004: 3P* -84.755681348 Ry :3P 004: 3P -78.837201758 Ry :3DD004: 3D* -59.815348672 Ry :3D 004: 3D -58.549191895 Ry :4S 004: 4S -18.327820669 Ry :4PP004: 4P* -14.331032776 Ry :4P 004: 4P -13.073296969 Ry :4DD004: 4D* -6.524958966 Ry :4D 004: 4D -6.306856675 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171093 0.000000 14883.142262 14889.313355 :RTO002: 2 12.230459 0.000000 2355.955149 2368.185608 :RTO003: 3 15.205223 0.000000 304.046962 319.252185 :RTO004: 4 321.392094 0.000000 350518.770945 350840.163039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7159922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8731526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9016274 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187015 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001731 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001443 :DIS : CHARGE DISTANCE ( 0.0019143 for atom 1 spin 1) 0.0007455 :BIG check (qbig,qrms,qtot) 0.638D-03 0.731D-03 0.746D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74097 DISTAN 0.924D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.816D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9687 Expected 0.0695 Next 0.0386 All 0.9671 :INFO : Bounds 0.539D-01 0.200D+00 0.259D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.082 RED 0.969 PRED 0.070 NEXT 0.039 :INFO : DMIXM and Projections 0.539D-01 0.386D-01 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.219D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.115D-02 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.699 0.000 0.000 43.699 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.637 0.000 0.000 127.637 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.699 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.637 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.637000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51707E+00 :EFG001: EFG = 1.47265 *10**21 V / m**2 V20 TOT/SRF= 1.27535 -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 -0.73632 0.00000 0.00000 -0.73632 0.00000 0.00000 0.00000 -0.73632 0.00000 0.00000 -0.73632 0.00000 0.00000 0.00000 1.47265 0.00000 0.00000 1.47265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33826E+00 :EFG002: EFG = -0.52679 *10**21 V / m**2 V20 TOT/SRF= -0.45622 -0.04961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26340 0.00000 0.00000 0.26340 0.00000 0.00000 0.00000 0.26340 0.00000 0.00000 0.26340 0.00000 0.00000 0.00000 -0.52679 0.00000 0.00000 -0.52679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66545E+00 :EFG003: EFG = 1.22834 *10**21 V / m**2 V20 TOT/SRF= 1.06377 -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 -0.61417 0.00000 0.00000 -0.61417 0.00000 0.00000 0.00000 -0.61417 0.00000 0.00000 -0.61417 0.00000 0.00000 0.00000 1.22834 0.00000 0.00000 1.22834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.99065 *10**21 V / m**2 V20 TOT/SRF= 0.85792 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49532 0.00000 0.00000 -0.49532 0.00000 0.00000 0.00000 -0.49532 0.00000 0.00000 -0.49532 0.00000 0.00000 0.00000 0.99065 0.00000 0.00000 0.99065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.275 0.000 0.000 442.275 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 918.642 0.000 0.000 918.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126777E-02 :DEN : DENSITY INTEGRALS = -15949.625785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39468 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22435 -0.84268 v5,v5c,v5x -1.20912 -0.39468 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167800 -3.3167800 -3.3116741 -3.3116741 -3.3021297 :EIG00006: -3.3009808 -1.6921574 -1.6747115 -0.7685961 -0.6610479 :EIG00011: -0.5038738 -0.5038738 -0.4790229 -0.4688423 -0.4688423 :EIG00016: -0.3802937 -0.2200905 -0.1126785 0.2688563 0.3090080 :EIG00021: 0.3139021 0.3300108 0.3300108 0.3446786 0.3446786 :EIG00026: 0.3575144 0.4025520 0.4071145 0.4071145 0.4515778 :EIG00031: 0.4515778 0.5191643 0.5521616 0.5822198 0.5869356 :EIG00036: 0.5869356 0.6068209 0.7365312 0.7878508 0.8012859 :EIG00041: 0.8012859 0.8120879 0.8760440 0.8794261 0.8886105 :EIG00046: 0.8886105 0.8982213 0.8982213 0.8999733 0.9016796 :EIG00051: 0.9100457 0.9100457 0.9148324 0.9187666 0.9233369 :EIG00056: 0.9233369 0.9543814 0.9732301 0.9994669 1.0321620 :EIG00061: 1.0550617 1.0894697 1.1238125 1.1238125 1.1242887 :EIG00066: 1.1297766 1.1297766 1.2247240 1.2977874 1.2977874 :EIG00071: 1.3100622 1.3894779 1.4506651 1.4506651 1.4805877 :EIG00076: 1.5035149 1.5182015 1.5726165 1.6783394 1.6783394 :EIG00081: 1.7024205 1.7504942 1.7504942 1.9064836 1.9473666 :EIG00086: 1.9473666 1.9628428 1.9911510 1.9911510 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383799 0.449791 2.00000000 :BAN00029: 29 0.402576 0.452462 2.00000000 :BAN00030: 30 0.425087 0.463600 2.00000000 :BAN00031: 31 0.451578 0.479776 2.00000000 :BAN00032: 32 0.466299 0.525133 2.00000000 :BAN00033: 33 0.492521 0.552162 2.00000000 :BAN00034: 34 0.494969 0.587333 1.99755970 :BAN00035: 35 0.523171 0.587333 1.99450223 :BAN00036: 36 0.532081 0.600312 1.77916164 :BAN00037: 37 0.551726 0.708691 0.12182596 :BAN00038: 38 0.553402 0.738226 0.10695046 :BAN00039: 39 0.629472 0.789153 0.00000000 :BAN00040: 40 0.629892 0.801286 0.00000000 :BAN00041: 41 0.792206 0.876182 0.00000000 :BAN00042: 42 0.812088 0.877496 0.00000000 :BAN00043: 43 0.856323 0.883542 0.00000000 Energy to separate low and high energystates: 0.16585 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1194 0.0246 2.0953 4.2790 0.0000 1.2509 1.3153 1.0684 2.4848 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2690 0.0898 -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: 0.2534 0.3999 0.3153 0.4119 6.0295 0.5061 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.645129 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6826 0.0995 0.0103 0.5623 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0288 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4106 1.6651 0.4112 0.0981 0.5001 0.0099 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.425289 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418784 :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 -0.6658 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3113 0.3252 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306448 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3457 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.981311 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383795574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212160098 Ry :2S 001: 2S -59.139413111 Ry :2PP001: 2P* -50.841422280 Ry :2P 001: 2P -49.924015073 Ry :3S 001: 3S -5.803483695 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.754 0.000 0.000 -398.754 :1S 002: 1S -152.083000955 Ry :2S 002: 2S -11.711663655 Ry :2PP002: 2P* -8.117080237 Ry :2P 002: 2P -8.049762315 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508574221 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.967 0.000 0.000 -790.967 :1S 004: 1S -2844.632544514 Ry :2S 004: 2S -451.616747443 Ry :2PP004: 2P* -425.831046929 Ry :2P 004: 2P -395.465697195 Ry :3S 004: 3S -95.621673320 Ry :3PP004: 3P* -84.755709529 Ry :3P 004: 3P -78.837229382 Ry :3DD004: 3D* -59.815377828 Ry :3D 004: 3D -58.549220852 Ry :4S 004: 4S -18.327837376 Ry :4PP004: 4P* -14.331049225 Ry :4P 004: 4P -13.073312970 Ry :4DD004: 4D* -6.524974354 Ry :4D 004: 4D -6.306871936 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170898 0.000000 14883.142505 14889.313403 :RTO002: 2 12.230589 0.000000 2355.955314 2368.185902 :RTO003: 3 15.205328 0.000000 304.046989 319.252317 :RTO004: 4 321.392050 0.000000 350518.772828 350840.164878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000813 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001332 :DIS : CHARGE DISTANCE ( 0.0015639 for atom 1 spin 1) 0.0005931 :BIG check (qbig,qrms,qtot) 0.521D-03 0.594D-03 0.593D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74096 DISTAN 0.766D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.670D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.8246 Expected 0.0386 Next 0.0446 All 0.8212 :INFO : Bounds 0.656D-01 0.200D+00 0.224D+01 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 4.186 RED 0.825 PRED 0.039 NEXT 0.045 :INFO : DMIXM and Projections 0.656D-01 0.446D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.227D-03 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.115D-02 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.521 0.000 0.000 43.521 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 43.521 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 43.521000000 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 -------- --------- :ITE212:212. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.47440 *10**21 V / m**2 V20 TOT/SRF= 1.27687 -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 -0.73720 0.00000 0.00000 -0.73720 0.00000 0.00000 0.00000 -0.73720 0.00000 0.00000 -0.73720 0.00000 0.00000 0.00000 1.47440 0.00000 0.00000 1.47440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33826E+00 :EFG002: EFG = -0.52653 *10**21 V / m**2 V20 TOT/SRF= -0.45599 -0.04961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26327 0.00000 0.00000 0.26327 0.00000 0.00000 0.00000 0.26327 0.00000 0.00000 0.26327 0.00000 0.00000 0.00000 -0.52653 0.00000 0.00000 -0.52653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66545E+00 :EFG003: EFG = 1.22838 *10**21 V / m**2 V20 TOT/SRF= 1.06381 -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 -0.61419 0.00000 0.00000 -0.61419 0.00000 0.00000 0.00000 -0.61419 0.00000 0.00000 -0.61419 0.00000 0.00000 0.00000 1.22838 0.00000 0.00000 1.22838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.99010 *10**21 V / m**2 V20 TOT/SRF= 0.85745 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49505 0.00000 0.00000 -0.49505 0.00000 0.00000 0.00000 -0.49505 0.00000 0.00000 -0.49505 0.00000 0.00000 0.00000 0.99010 0.00000 0.00000 0.99010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.190 0.000 0.000 442.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.584 0.000 0.000 918.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749280E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126791E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126791E-02 :DEN : DENSITY INTEGRALS = -15949.625507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22435 -0.84268 v5,v5c,v5x -1.20910 -0.39467 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167674 -3.3167674 -3.3116615 -3.3116615 -3.3021213 :EIG00006: -3.3009723 -1.6921596 -1.6747138 -0.7685981 -0.6610499 :EIG00011: -0.5038760 -0.5038760 -0.4790245 -0.4688445 -0.4688445 :EIG00016: -0.3802951 -0.2200882 -0.1126775 0.2688573 0.3090100 :EIG00021: 0.3139000 0.3300093 0.3300093 0.3446837 0.3446837 :EIG00026: 0.3575170 0.4025631 0.4071183 0.4071183 0.4515764 :EIG00031: 0.4515764 0.5191713 0.5521742 0.5822240 0.5869434 :EIG00036: 0.5869434 0.6068332 0.7365306 0.7878511 0.8012891 :EIG00041: 0.8012891 0.8120859 0.8760515 0.8794230 0.8886072 :EIG00046: 0.8886072 0.8982183 0.8982183 0.8999700 0.9016768 :EIG00051: 0.9100426 0.9100426 0.9148332 0.9187635 0.9233336 :EIG00056: 0.9233336 0.9543792 0.9732287 0.9994650 1.0321605 :EIG00061: 1.0550595 1.0894710 1.1238127 1.1238127 1.1242869 :EIG00066: 1.1297764 1.1297764 1.2247242 1.2977866 1.2977866 :EIG00071: 1.3100617 1.3894784 1.4506652 1.4506652 1.4805908 :EIG00076: 1.5035157 1.5182014 1.5726152 1.6783412 1.6783412 :EIG00081: 1.7024236 1.7504933 1.7504933 1.9064842 1.9473660 :EIG00086: 1.9473660 1.9628436 1.9911518 1.9911518 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383800 0.449796 2.00000000 :BAN00029: 29 0.402587 0.452463 2.00000000 :BAN00030: 30 0.425095 0.463599 2.00000000 :BAN00031: 31 0.451576 0.479785 2.00000000 :BAN00032: 32 0.466306 0.525140 2.00000000 :BAN00033: 33 0.492525 0.552174 2.00000000 :BAN00034: 34 0.494978 0.587340 1.99755570 :BAN00035: 35 0.523180 0.587340 1.99448229 :BAN00036: 36 0.532088 0.600316 1.77919021 :BAN00037: 37 0.551733 0.708695 0.12182257 :BAN00038: 38 0.553409 0.738226 0.10694923 :BAN00039: 39 0.629482 0.789155 0.00000000 :BAN00040: 40 0.629902 0.801289 0.00000000 :BAN00041: 41 0.792208 0.876179 0.00000000 :BAN00042: 42 0.812086 0.877493 0.00000000 :BAN00043: 43 0.856321 0.883539 0.00000000 Energy to separate low and high energystates: 0.16586 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08499 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1193 0.0246 2.0953 4.2790 0.0000 1.2509 1.3153 1.0683 2.4848 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2690 0.0898 -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: 0.2534 0.3999 0.3153 0.4119 6.0295 0.5061 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.644466 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902709 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6827 0.0995 0.0103 0.5623 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4106 1.6651 0.4112 0.0981 0.5001 0.0099 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.425496 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418788 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3113 0.3252 0.0161 0.3686 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306439 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446076 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3457 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.981050 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383564409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212154263 Ry :2S 001: 2S -59.139404410 Ry :2PP001: 2P* -50.841413960 Ry :2P 001: 2P -49.924006719 Ry :3S 001: 3S -5.803472359 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.697 0.000 0.000 -398.697 :1S 002: 1S -152.083007927 Ry :2S 002: 2S -11.711668589 Ry :2PP002: 2P* -8.117085330 Ry :2P 002: 2P -8.049767399 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508577860 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.915 0.000 0.000 -790.915 :1S 004: 1S -2844.632553605 Ry :2S 004: 2S -451.616755829 Ry :2PP004: 2P* -425.831055474 Ry :2P 004: 2P -395.465705683 Ry :3S 004: 3S -95.621680148 Ry :3PP004: 3P* -84.755716437 Ry :3P 004: 3P -78.837236202 Ry :3DD004: 3D* -59.815384877 Ry :3D 004: 3D -58.549227871 Ry :4S 004: 4S -18.327842003 Ry :4PP004: 4P* -14.331053766 Ry :4P 004: 4P -13.073317388 Ry :4DD004: 4D* -6.524978546 Ry :4D 004: 4D -6.306876087 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170867 0.000000 14883.142525 14889.313391 :RTO002: 2 12.230619 0.000000 2355.955342 2368.185962 :RTO003: 3 15.205333 0.000000 304.046992 319.252324 :RTO004: 4 321.392168 0.000000 350518.773178 350840.165346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8726795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187880 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005629 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001269 :DIS : CHARGE DISTANCE ( 0.0014975 for atom 1 spin 1) 0.0005661 :BIG check (qbig,qrms,qtot) 0.499D-03 0.568D-03 0.566D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74097 DISTAN 0.732D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.641D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.192D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9563 Expected 0.0446 Next 0.0314 All 0.9568 :INFO : Bounds 0.685D-01 0.200D+00 0.318D+01 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 4.293 RED 0.956 PRED 0.045 NEXT 0.031 :INFO : DMIXM and Projections 0.685D-01 0.314D-01 :DIRP : |BROYD|= 0.782D-03 |PRATT|= 0.232D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.116D-02 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188841 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.493 0.000 0.000 43.493 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 43.493 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 43.493000000 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 -------- --------- :ITE213:213. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51712E+00 :EFG001: EFG = 1.48552 *10**21 V / m**2 V20 TOT/SRF= 1.28650 -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 -0.74276 0.00000 0.00000 -0.74276 0.00000 0.00000 0.00000 -0.74276 0.00000 0.00000 -0.74276 0.00000 0.00000 0.00000 1.48552 0.00000 0.00000 1.48552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33826E+00 :EFG002: EFG = -0.52421 *10**21 V / m**2 V20 TOT/SRF= -0.45398 -0.04957 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26211 0.00000 0.00000 0.26211 0.00000 0.00000 0.00000 0.26211 0.00000 0.00000 0.26211 0.00000 0.00000 0.00000 -0.52421 0.00000 0.00000 -0.52421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66544E+00 :EFG003: EFG = 1.22864 *10**21 V / m**2 V20 TOT/SRF= 1.06403 -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 -0.61432 0.00000 0.00000 -0.61432 0.00000 0.00000 0.00000 -0.61432 0.00000 0.00000 -0.61432 0.00000 0.00000 0.00000 1.22864 0.00000 0.00000 1.22864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10354E+00 :EFG004: EFG = 0.98681 *10**21 V / m**2 V20 TOT/SRF= 0.85460 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49340 0.00000 0.00000 -0.49340 0.00000 0.00000 0.00000 -0.49340 0.00000 0.00000 -0.49340 0.00000 0.00000 0.00000 0.98681 0.00000 0.00000 0.98681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.621 0.000 0.000 441.621 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 918.230 0.000 0.000 918.230 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749392E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749392E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126885E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126885E-02 :DEN : DENSITY INTEGRALS = -15949.624215 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22434 -0.39459 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22434 -0.84268 v5,v5c,v5x -1.20903 -0.39459 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3166765 -3.3166765 -3.3115704 -3.3115704 -3.3020586 :EIG00006: -3.3009097 -1.6921762 -1.6747306 -0.7686105 -0.6610622 :EIG00011: -0.5038919 -0.5038919 -0.4790369 -0.4688608 -0.4688608 :EIG00016: -0.3803045 -0.2200711 -0.1126688 0.2688658 0.3090260 :EIG00021: 0.3138863 0.3299999 0.3299999 0.3447208 0.3447208 :EIG00026: 0.3575363 0.4026419 0.4071460 0.4071460 0.4515681 :EIG00031: 0.4515681 0.5192218 0.5522646 0.5822555 0.5869995 :EIG00036: 0.5869995 0.6069212 0.7365271 0.7878536 0.8013134 :EIG00041: 0.8013134 0.8120716 0.8761065 0.8794002 0.8885831 :EIG00046: 0.8885831 0.8981966 0.8981966 0.8999461 0.9016569 :EIG00051: 0.9100205 0.9100205 0.9148385 0.9187407 0.9233100 :EIG00056: 0.9233100 0.9543640 0.9732179 0.9994515 1.0321493 :EIG00061: 1.0550434 1.0894805 1.1238141 1.1238141 1.1242749 :EIG00066: 1.1297748 1.1297748 1.2247261 1.2977819 1.2977819 :EIG00071: 1.3100590 1.3894825 1.4506662 1.4506662 1.4806138 :EIG00076: 1.5035218 1.5182021 1.5726056 1.6783539 1.6783539 :EIG00081: 1.7024457 1.7504874 1.7504874 1.9064884 1.9473628 :EIG00086: 1.9473628 1.9628498 1.9911574 1.9911574 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383807 0.449832 2.00000000 :BAN00029: 29 0.402666 0.452465 2.00000000 :BAN00030: 30 0.425150 0.463594 2.00000000 :BAN00031: 31 0.451568 0.479856 2.00000000 :BAN00032: 32 0.466361 0.525193 2.00000000 :BAN00033: 33 0.492557 0.552265 2.00000000 :BAN00034: 34 0.495046 0.587395 1.99752790 :BAN00035: 35 0.523251 0.587395 1.99434058 :BAN00036: 36 0.532140 0.600340 1.77938896 :BAN00037: 37 0.551781 0.708721 0.12180046 :BAN00038: 38 0.553460 0.738229 0.10694210 :BAN00039: 39 0.629556 0.789170 0.00000000 :BAN00040: 40 0.629975 0.801313 0.00000000 :BAN00041: 41 0.792230 0.876157 0.00000000 :BAN00042: 42 0.812072 0.877476 0.00000000 :BAN00043: 43 0.856308 0.883522 0.00000000 Energy to separate low and high energystates: 0.16589 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1188 0.0246 2.0953 4.2790 0.0000 1.2509 1.3152 1.0682 2.4845 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2689 0.0898 -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: 0.2534 0.3999 0.3153 0.4120 6.0290 0.5062 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.639983 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6828 0.0995 0.0103 0.5623 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0289 -0.1472 0.0175 -0.3374 0.0014 -1.4333 0.0004 -1.9358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4106 1.6653 0.4113 0.0982 0.5001 0.0099 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.426909 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418808 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3252 0.0161 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306385 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446137 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3457 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.979262 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381857182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212099109 Ry :2S 001: 2S -59.139332710 Ry :2PP001: 2P* -50.841344389 Ry :2P 001: 2P -49.923936959 Ry :3S 001: 3S -5.803389594 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.326 0.000 0.000 -398.326 :1S 002: 1S -152.083049185 Ry :2S 002: 2S -11.711697571 Ry :2PP002: 2P* -8.117115270 Ry :2P 002: 2P -8.049797282 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508596712 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.597 0.000 0.000 -790.597 :1S 004: 1S -2844.632611040 Ry :2S 004: 2S -451.616809630 Ry :2PP004: 2P* -425.831110100 Ry :2P 004: 2P -395.465760019 Ry :3S 004: 3S -95.621725705 Ry :3PP004: 3P* -84.755762420 Ry :3P 004: 3P -78.837281703 Ry :3DD004: 3D* -59.815431620 Ry :3D 004: 3D -58.549274453 Ry :4S 004: 4S -18.327874696 Ry :4PP004: 4P* -14.331085918 Ry :4P 004: 4P -13.073348773 Ry :4DD004: 4D* -6.525008481 Ry :4D 004: 4D -6.306905774 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170667 0.000000 14883.142530 14889.313196 :RTO002: 2 12.230813 0.000000 2355.955517 2368.186330 :RTO003: 3 15.205351 0.000000 304.047004 319.252355 :RTO004: 4 321.393075 0.000000 350518.775206 350840.168281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8721586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188079 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188841 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0010208 for atom 1 spin 1) 0.0003781 :BIG check (qbig,qrms,qtot) 0.340D-03 0.384D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74106 DISTAN 0.500D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.433D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.219D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.6789 Expected 0.0314 Next 0.0991 All 0.6750 :INFO : Bounds 0.102D+00 0.200D+00 0.101D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.613 RED 0.679 PRED 0.031 NEXT 0.099 :INFO : DMIXM and Projections 0.102D+00 0.991D-01 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.253D-03 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.440D-02 |PRATT|= 0.116D-02 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188765 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.295 0.000 0.000 43.295 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 43.295 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 43.295000000 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 -------- --------- :ITE214:214. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51722E+00 :EFG001: EFG = 1.50904 *10**21 V / m**2 V20 TOT/SRF= 1.30686 -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 -0.75452 0.00000 0.00000 -0.75452 0.00000 0.00000 0.00000 -0.75452 0.00000 0.00000 -0.75452 0.00000 0.00000 0.00000 1.50904 0.00000 0.00000 1.50904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33828E+00 :EFG002: EFG = -0.51951 *10**21 V / m**2 V20 TOT/SRF= -0.44991 -0.04950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25975 0.00000 0.00000 0.25975 0.00000 0.00000 0.00000 0.25975 0.00000 0.00000 0.25975 0.00000 0.00000 0.00000 -0.51951 0.00000 0.00000 -0.51951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22914 *10**21 V / m**2 V20 TOT/SRF= 1.06447 -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 -0.61457 0.00000 0.00000 -0.61457 0.00000 0.00000 0.00000 -0.61457 0.00000 0.00000 -0.61457 0.00000 0.00000 0.00000 1.22914 0.00000 0.00000 1.22914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98051 *10**21 V / m**2 V20 TOT/SRF= 0.84915 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49025 0.00000 0.00000 -0.49025 0.00000 0.00000 0.00000 -0.49025 0.00000 0.00000 -0.49025 0.00000 0.00000 0.00000 0.98051 0.00000 0.00000 0.98051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.379 0.000 0.000 440.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.959 0.000 0.000 917.959 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657915E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848622E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749592E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127042E-02 :DEN : DENSITY INTEGRALS = -15949.623548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61839 0.22429 -0.84269 v5,v5c,v5x -1.20885 -0.39440 -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 0.35851 1.00369 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164708 -3.3164708 -3.3113644 -3.3113644 -3.3019150 :EIG00006: -3.3007659 -1.6922154 -1.6747696 -0.7686499 -0.6611055 :EIG00011: -0.5039316 -0.5039316 -0.4790669 -0.4689005 -0.4689005 :EIG00016: -0.3803303 -0.2200252 -0.1126393 0.2688807 0.3090679 :EIG00021: 0.3138430 0.3299681 0.3299681 0.3448091 0.3448091 :EIG00026: 0.3575766 0.4028216 0.4072138 0.4072138 0.4515362 :EIG00031: 0.4515362 0.5193383 0.5524686 0.5823301 0.5871289 :EIG00036: 0.5871289 0.6071212 0.7365215 0.7878616 0.8013740 :EIG00041: 0.8013740 0.8120429 0.8762328 0.8793504 0.8885325 :EIG00046: 0.8885325 0.8981524 0.8981524 0.8998973 0.9016166 :EIG00051: 0.9099755 0.9099755 0.9148526 0.9186932 0.9232608 :EIG00056: 0.9232608 0.9543264 0.9731978 0.9994195 1.0321277 :EIG00061: 1.0550037 1.0895015 1.1238190 1.1238190 1.1242476 :EIG00066: 1.1297703 1.1297703 1.2247280 1.2977721 1.2977721 :EIG00071: 1.3100507 1.3894941 1.4506707 1.4506707 1.4806725 :EIG00076: 1.5035433 1.5182092 1.5725824 1.6783838 1.6783838 :EIG00081: 1.7024988 1.7504716 1.7504716 1.9065001 1.9473562 :EIG00086: 1.9473562 1.9628630 1.9911724 1.9911724 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449911 2.00000000 :BAN00029: 29 0.402845 0.452460 2.00000000 :BAN00030: 30 0.425283 0.463570 2.00000000 :BAN00031: 31 0.451536 0.480017 2.00000000 :BAN00032: 32 0.466488 0.525313 2.00000000 :BAN00033: 33 0.492633 0.552469 2.00000000 :BAN00034: 34 0.495199 0.587522 1.99746697 :BAN00035: 35 0.523412 0.587522 1.99401015 :BAN00036: 36 0.532260 0.600399 1.77983778 :BAN00037: 37 0.551894 0.708783 0.12175531 :BAN00038: 38 0.553578 0.738236 0.10692979 :BAN00039: 39 0.629724 0.789209 0.00000000 :BAN00040: 40 0.630143 0.801374 0.00000000 :BAN00041: 41 0.792283 0.876109 0.00000000 :BAN00042: 42 0.812043 0.877438 0.00000000 :BAN00043: 43 0.856284 0.883487 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1177 0.0246 2.0954 4.2790 0.0000 1.2509 1.3149 1.0680 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2534 0.4000 0.3153 0.4120 6.0279 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.630230 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6831 0.0996 0.0103 0.5625 1.1207 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4106 1.6656 0.4113 0.0982 0.5003 0.0099 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.429949 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306196 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: 1.8918 5.0041 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3482 0.3603 0.3457 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.975459 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378112705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8209593308 = 26.1605741664 sum_i Sigma_oo(i)*n(i)/2= 81.7881351558 *n/2= 81.8103621449 :EORB -0.586431448638 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211961056 Ry :2S 001: 2S -59.139162985 Ry :2PP001: 2P* -50.841178698 Ry :2P 001: 2P -49.923770909 Ry :3S 001: 3S -5.803201862 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.513 0.000 0.000 -397.513 :1S 002: 1S -152.083112434 Ry :2S 002: 2S -11.711738803 Ry :2PP002: 2P* -8.117158214 Ry :2P 002: 2P -8.049840125 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508653252 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.329 0.000 0.000 -790.329 :1S 004: 1S -2844.632710812 Ry :2S 004: 2S -451.616903881 Ry :2PP004: 2P* -425.831205615 Ry :2P 004: 2P -395.465855089 Ry :3S 004: 3S -95.621807283 Ry :3PP004: 3P* -84.755844651 Ry :3P 004: 3P -78.837363199 Ry :3DD004: 3D* -59.815515021 Ry :3D 004: 3D -58.549357606 Ry :4S 004: 4S -18.327936905 Ry :4PP004: 4P* -14.331147325 Ry :4P 004: 4P -13.073409040 Ry :4DD004: 4D* -6.525066616 Ry :4D 004: 4D -6.306963540 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170234 0.000000 14883.142472 14889.312707 :RTO002: 2 12.231149 0.000000 2355.955832 2368.186982 :RTO003: 3 15.205410 0.000000 304.047025 319.252435 :RTO004: 4 321.394561 0.000000 350518.778316 350840.172877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188811 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188765 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0000672 for atom 2 spin 1) 0.0000431 :BIG check (qbig,qrms,qtot) 0.224D-04 0.330D-04 0.431D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74124 DISTAN 0.100D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.360D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.992D+00 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.156D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.1533 Expected 0.0991 Next 0.8047 All 0.0911 :INFO : Bounds 0.200D+00 0.200D+00 0.124D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.153 PRED 0.099 NEXT 0.805 :INFO : DMIXM and Projections 0.124D+00 0.805D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.574D-04 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.129D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188791 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.866 0.000 0.000 42.866 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 42.866 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 42.866000000 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 -------- --------- :ITE215:215. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.50784 *10**21 V / m**2 V20 TOT/SRF= 1.30583 -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 -0.75392 0.00000 0.00000 -0.75392 0.00000 0.00000 0.00000 -0.75392 0.00000 0.00000 -0.75392 0.00000 0.00000 0.00000 1.50784 0.00000 0.00000 1.50784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33828E+00 :EFG002: EFG = -0.51986 *10**21 V / m**2 V20 TOT/SRF= -0.45021 -0.04949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25993 0.00000 0.00000 0.25993 0.00000 0.00000 0.00000 0.25993 0.00000 0.00000 0.25993 0.00000 0.00000 0.00000 -0.51986 0.00000 0.00000 -0.51986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66540E+00 :EFG003: EFG = 1.22915 *10**21 V / m**2 V20 TOT/SRF= 1.06448 -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 -0.61458 0.00000 0.00000 -0.61458 0.00000 0.00000 0.00000 -0.61458 0.00000 0.00000 -0.61458 0.00000 0.00000 0.00000 1.22915 0.00000 0.00000 1.22915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98040 *10**21 V / m**2 V20 TOT/SRF= 0.84905 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 0.98040 0.00000 0.00000 0.98040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.327 0.000 0.000 440.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.145 0.000 0.000 918.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848586E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127030E-02 :DEN : DENSITY INTEGRALS = -15949.624480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22429 -0.84268 v5,v5c,v5x -1.20885 -0.39440 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164722 -3.3164722 -3.3113657 -3.3113657 -3.3019109 :EIG00006: -3.3007618 -1.6922176 -1.6747717 -0.7686542 -0.6611107 :EIG00011: -0.5039347 -0.5039347 -0.4790694 -0.4689032 -0.4689032 :EIG00016: -0.3803328 -0.2200219 -0.1126354 0.2688785 0.3090700 :EIG00021: 0.3138382 0.3299641 0.3299641 0.3448118 0.3448118 :EIG00026: 0.3575749 0.4028213 0.4072166 0.4072166 0.4515316 :EIG00031: 0.4515316 0.5193411 0.5524672 0.5823318 0.5871311 :EIG00036: 0.5871311 0.6071196 0.7365213 0.7878616 0.8013764 :EIG00041: 0.8013764 0.8120430 0.8762327 0.8793497 0.8885327 :EIG00046: 0.8885327 0.8981531 0.8981531 0.8998980 0.9016171 :EIG00051: 0.9099763 0.9099763 0.9148530 0.9186933 0.9232613 :EIG00056: 0.9232613 0.9543235 0.9731989 0.9994173 1.0321286 :EIG00061: 1.0550006 1.0895010 1.1238187 1.1238187 1.1242463 :EIG00066: 1.1297692 1.1297692 1.2247262 1.2977717 1.2977717 :EIG00071: 1.3100498 1.3894938 1.4506705 1.4506705 1.4806747 :EIG00076: 1.5035464 1.5182101 1.5725802 1.6783834 1.6783834 :EIG00081: 1.7025000 1.7504697 1.7504697 1.9064995 1.9473554 :EIG00086: 1.9473554 1.9628624 1.9911726 1.9911726 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449909 2.00000000 :BAN00029: 29 0.402845 0.452458 2.00000000 :BAN00030: 30 0.425282 0.463566 2.00000000 :BAN00031: 31 0.451532 0.480018 2.00000000 :BAN00032: 32 0.466490 0.525316 2.00000000 :BAN00033: 33 0.492634 0.552467 2.00000000 :BAN00034: 34 0.495200 0.587524 1.99746705 :BAN00035: 35 0.523413 0.587524 1.99400737 :BAN00036: 36 0.532261 0.600400 1.77983410 :BAN00037: 37 0.551893 0.708784 0.12176131 :BAN00038: 38 0.553578 0.738236 0.10693591 :BAN00039: 39 0.629724 0.789211 0.00000000 :BAN00040: 40 0.630143 0.801376 0.00000000 :BAN00041: 41 0.792285 0.876109 0.00000000 :BAN00042: 42 0.812043 0.877438 0.00000000 :BAN00043: 43 0.856284 0.883487 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1143 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.444387 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6838 0.0995 0.0103 0.5631 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6663 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465528 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419089 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301337 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446474 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3460 0.1566 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989739 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374013278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211963520 Ry :2S 001: 2S -59.139165409 Ry :2PP001: 2P* -50.841181165 Ry :2P 001: 2P -49.923773371 Ry :3S 001: 3S -5.803201555 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.461 0.000 0.000 -397.461 :1S 002: 1S -152.083097246 Ry :2S 002: 2S -11.711728150 Ry :2PP002: 2P* -8.117147185 Ry :2P 002: 2P -8.049829114 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508653814 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.491 0.000 0.000 -790.491 :1S 004: 1S -2844.632693999 Ry :2S 004: 2S -451.616889277 Ry :2PP004: 2P* -425.831190519 Ry :2P 004: 2P -395.465840166 Ry :3S 004: 3S -95.621797209 Ry :3PP004: 3P* -84.755834348 Ry :3P 004: 3P -78.837353143 Ry :3DD004: 3D* -59.815504318 Ry :3D 004: 3D -58.549346988 Ry :4S 004: 4S -18.327932699 Ry :4PP004: 4P* -14.331143335 Ry :4P 004: 4P -13.073405368 Ry :4DD004: 4D* -6.525063526 Ry :4D 004: 4D -6.306960553 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172528 0.000000 14883.142603 14889.315131 :RTO002: 2 12.236411 0.000000 2355.955773 2368.192184 :RTO003: 3 15.205477 0.000000 304.047019 319.252496 :RTO004: 4 321.397600 0.000000 350518.777313 350840.174913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8680962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190889 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188791 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001657 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001748 :DIS : CHARGE DISTANCE ( 0.0021750 for atom 1 spin 1) 0.0008520 :BIG check (qbig,qrms,qtot) 0.725D-03 0.836D-03 0.852D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74118 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.948D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.992D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 22.1956 Expected 0.8047 Next 0.0315 All 24.8390 :INFO : Bounds 0.621D-01 0.200D+00 0.318D+01 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 22.196 PRED 0.805 NEXT 0.031 :INFO : DMIXM and Projections 0.621D-01 0.315D-01 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.477D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.159D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188799 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.866 0.000 0.000 42.866 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 42.866 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 42.866000000 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 -------- --------- :ITE216:216. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51721E+00 :EFG001: EFG = 1.50356 *10**21 V / m**2 V20 TOT/SRF= 1.30212 -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 -0.75178 0.00000 0.00000 -0.75178 0.00000 0.00000 0.00000 -0.75178 0.00000 0.00000 -0.75178 0.00000 0.00000 0.00000 1.50356 0.00000 0.00000 1.50356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33828E+00 :EFG002: EFG = -0.52008 *10**21 V / m**2 V20 TOT/SRF= -0.45040 -0.04951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26004 0.00000 0.00000 0.26004 0.00000 0.00000 0.00000 0.26004 0.00000 0.00000 0.26004 0.00000 0.00000 0.00000 -0.52008 0.00000 0.00000 -0.52008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22904 *10**21 V / m**2 V20 TOT/SRF= 1.06438 -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 -0.61452 0.00000 0.00000 -0.61452 0.00000 0.00000 0.00000 -0.61452 0.00000 0.00000 -0.61452 0.00000 0.00000 0.00000 1.22904 0.00000 0.00000 1.22904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.98168 *10**21 V / m**2 V20 TOT/SRF= 0.85016 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49084 0.00000 0.00000 -0.49084 0.00000 0.00000 0.00000 -0.49084 0.00000 0.00000 -0.49084 0.00000 0.00000 0.00000 0.98168 0.00000 0.00000 0.98168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.560 0.000 0.000 440.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.045 0.000 0.000 918.045 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749561E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749561E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127009E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127009E-02 :DEN : DENSITY INTEGRALS = -15949.624075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22430 -0.39443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61839 0.22430 -0.84268 v5,v5c,v5x -1.20888 -0.39443 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165014 -3.3165014 -3.3113950 -3.3113950 -3.3019310 :EIG00006: -3.3007819 -1.6922109 -1.6747651 -0.7686449 -0.6610998 :EIG00011: -0.5039271 -0.5039271 -0.4790637 -0.4688959 -0.4688959 :EIG00016: -0.3803274 -0.2200317 -0.1126430 0.2688779 0.3090627 :EIG00021: 0.3138486 0.3299720 0.3299720 0.3447973 0.3447973 :EIG00026: 0.3575700 0.4027939 0.4072044 0.4072044 0.4515403 :EIG00031: 0.4515403 0.5193237 0.5524375 0.5823210 0.5871114 :EIG00036: 0.5871114 0.6070904 0.7365222 0.7878606 0.8013665 :EIG00041: 0.8013665 0.8120467 0.8762137 0.8793566 0.8885390 :EIG00046: 0.8885390 0.8981582 0.8981582 0.8999037 0.9016219 :EIG00051: 0.9099814 0.9099814 0.9148504 0.9186994 0.9232672 :EIG00056: 0.9232672 0.9543309 0.9732003 0.9994233 1.0321306 :EIG00061: 1.0550083 1.0894980 1.1238176 1.1238176 1.1242514 :EIG00066: 1.1297701 1.1297701 1.2247273 1.2977733 1.2977733 :EIG00071: 1.3100517 1.3894919 1.4506695 1.4506695 1.4806639 :EIG00076: 1.5035404 1.5182083 1.5725851 1.6783789 1.6783789 :EIG00081: 1.7024908 1.7504734 1.7504734 1.9064977 1.9473569 :EIG00086: 1.9473569 1.9628607 1.9911698 1.9911698 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449901 2.00000000 :BAN00029: 29 0.402818 0.452461 2.00000000 :BAN00030: 30 0.425262 0.463573 2.00000000 :BAN00031: 31 0.451540 0.479994 2.00000000 :BAN00032: 32 0.466471 0.525298 2.00000000 :BAN00033: 33 0.492623 0.552437 2.00000000 :BAN00034: 34 0.495177 0.587505 1.99747620 :BAN00035: 35 0.523389 0.587505 1.99405992 :BAN00036: 36 0.532244 0.600392 1.77975751 :BAN00037: 37 0.551876 0.708774 0.12176824 :BAN00038: 38 0.553560 0.738235 0.10693812 :BAN00039: 39 0.629699 0.789204 0.00000000 :BAN00040: 40 0.630118 0.801367 0.00000000 :BAN00041: 41 0.792277 0.876115 0.00000000 :BAN00042: 42 0.812047 0.877443 0.00000000 :BAN00043: 43 0.856287 0.883492 0.00000000 Energy to separate low and high energystates: 0.16596 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08510 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1145 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0247 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.445834 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6837 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465069 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 1.4799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3116 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301387 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: 1.8918 5.0041 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.990368 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374505003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211975828 Ry :2S 001: 2S -59.139183751 Ry :2PP001: 2P* -50.841198663 Ry :2P 001: 2P -49.923790946 Ry :3S 001: 3S -5.803227842 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.626 0.000 0.000 -397.626 :1S 002: 1S -152.083096711 Ry :2S 002: 2S -11.711728696 Ry :2PP002: 2P* -8.117147662 Ry :2P 002: 2P -8.049829597 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508643683 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.409 0.000 0.000 -790.409 :1S 004: 1S -2844.632688948 Ry :2S 004: 2S -451.616884241 Ry :2PP004: 2P* -425.831185469 Ry :2P 004: 2P -395.465835120 Ry :3S 004: 3S -95.621792362 Ry :3PP004: 3P* -84.755829494 Ry :3P 004: 3P -78.837348293 Ry :3DD004: 3D* -59.815499444 Ry :3D 004: 3D -58.549342116 Ry :4S 004: 4S -18.327927622 Ry :4PP004: 4P* -14.331138227 Ry :4P 004: 4P -13.073400225 Ry :4DD004: 4D* -6.525058282 Ry :4D 004: 4D -6.306955295 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172603 0.000000 14883.142475 14889.315079 :RTO002: 2 12.236388 0.000000 2355.955753 2368.192141 :RTO003: 3 15.205472 0.000000 304.047019 319.252491 :RTO004: 4 321.397595 0.000000 350518.777352 350840.174947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8682532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190733 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188799 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001534 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001640 :DIS : CHARGE DISTANCE ( 0.0020366 for atom 1 spin 1) 0.0007999 :BIG check (qbig,qrms,qtot) 0.679D-03 0.784D-03 0.800D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74120 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.895D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.568D+00 :INFO : Block 3 0.989D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.158D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9533 Expected 0.0315 Next 0.0209 All 0.9452 :INFO : Bounds 0.657D-01 0.200D+00 0.479D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 4.039 RED 0.953 PRED 0.031 NEXT 0.021 :INFO : DMIXM and Projections 0.657D-01 0.209D-01 :DIRP : |BROYD|= 0.268D-03 |PRATT|= 0.472D-03 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.482D-03 |PRATT|= 0.159D-02 ANGLE= 102.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.934 0.000 0.000 42.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.636 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.636000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.50801 *10**21 V / m**2 V20 TOT/SRF= 1.30597 -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 -0.75400 0.00000 0.00000 -0.75400 0.00000 0.00000 0.00000 -0.75400 0.00000 0.00000 -0.75400 0.00000 0.00000 0.00000 1.50801 0.00000 0.00000 1.50801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.52060 *10**21 V / m**2 V20 TOT/SRF= -0.45086 -0.04949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26030 0.00000 0.00000 0.26030 0.00000 0.00000 0.00000 0.26030 0.00000 0.00000 0.26030 0.00000 0.00000 0.00000 -0.52060 0.00000 0.00000 -0.52060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22922 *10**21 V / m**2 V20 TOT/SRF= 1.06453 -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 -0.61461 0.00000 0.00000 -0.61461 0.00000 0.00000 0.00000 -0.61461 0.00000 0.00000 -0.61461 0.00000 0.00000 0.00000 1.22922 0.00000 0.00000 1.22922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.97998 *10**21 V / m**2 V20 TOT/SRF= 0.84869 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48999 0.00000 0.00000 -0.48999 0.00000 0.00000 0.00000 -0.48999 0.00000 0.00000 -0.48999 0.00000 0.00000 0.00000 0.97998 0.00000 0.00000 0.97998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.274 0.000 0.000 440.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.330 0.000 0.000 918.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749584E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :DEN : DENSITY INTEGRALS = -15949.625496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22428 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22428 -0.84268 v5,v5c,v5x -1.20884 -0.39440 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164832 -3.3164832 -3.3113768 -3.3113768 -3.3019190 :EIG00006: -3.3007700 -1.6922176 -1.6747715 -0.7686565 -0.6611134 :EIG00011: -0.5039359 -0.5039359 -0.4790703 -0.4689040 -0.4689040 :EIG00016: -0.3803336 -0.2200195 -0.1126323 0.2688758 0.3090692 :EIG00021: 0.3138353 0.3299617 0.3299617 0.3448099 0.3448099 :EIG00026: 0.3575718 0.4028144 0.4072167 0.4072167 0.4515289 :EIG00031: 0.4515289 0.5193359 0.5524575 0.5823277 0.5871259 :EIG00036: 0.5871259 0.6071098 0.7365211 0.7878603 0.8013748 :EIG00041: 0.8013748 0.8120448 0.8762274 0.8793527 0.8885366 :EIG00046: 0.8885366 0.8981572 0.8981572 0.8999023 0.9016205 :EIG00051: 0.9099808 0.9099808 0.9148529 0.9186969 0.9232657 :EIG00056: 0.9232657 0.9543217 0.9732022 0.9994164 1.0321315 :EIG00061: 1.0549991 1.0894999 1.1238187 1.1238187 1.1242457 :EIG00066: 1.1297688 1.1297688 1.2247238 1.2977717 1.2977717 :EIG00071: 1.3100494 1.3894930 1.4506703 1.4506703 1.4806749 :EIG00076: 1.5035492 1.5182100 1.5725783 1.6783817 1.6783817 :EIG00081: 1.7024995 1.7504684 1.7504684 1.9064981 1.9473543 :EIG00086: 1.9473543 1.9628611 1.9911723 1.9911723 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449907 2.00000000 :BAN00029: 29 0.402838 0.452455 2.00000000 :BAN00030: 30 0.425276 0.463563 2.00000000 :BAN00031: 31 0.451529 0.480011 2.00000000 :BAN00032: 32 0.466485 0.525310 2.00000000 :BAN00033: 33 0.492630 0.552458 2.00000000 :BAN00034: 34 0.495193 0.587519 1.99746888 :BAN00035: 35 0.523405 0.587519 1.99401499 :BAN00036: 36 0.532256 0.600397 1.77982581 :BAN00037: 37 0.551888 0.708781 0.12176143 :BAN00038: 38 0.553573 0.738236 0.10693462 :BAN00039: 39 0.629716 0.789210 0.00000000 :BAN00040: 40 0.630135 0.801375 0.00000000 :BAN00041: 41 0.792284 0.876112 0.00000000 :BAN00042: 42 0.812045 0.877440 0.00000000 :BAN00043: 43 0.856286 0.883491 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1144 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.444878 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904159 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6838 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465474 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301332 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446466 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989719 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374261599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211983144 Ry :2S 001: 2S -59.139184285 Ry :2PP001: 2P* -50.841200259 Ry :2P 001: 2P -49.923792443 Ry :3S 001: 3S -5.803212243 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.401 0.000 0.000 -397.401 :1S 002: 1S -152.083079892 Ry :2S 002: 2S -11.711716130 Ry :2PP002: 2P* -8.117134716 Ry :2P 002: 2P -8.049816668 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508648610 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.656 0.000 0.000 -790.656 :1S 004: 1S -2844.632669717 Ry :2S 004: 2S -451.616867341 Ry :2PP004: 2P* -425.831168070 Ry :2P 004: 2P -395.465817898 Ry :3S 004: 3S -95.621780132 Ry :3PP004: 3P* -84.755817020 Ry :3P 004: 3P -78.837336095 Ry :3DD004: 3D* -59.815486556 Ry :3D 004: 3D -58.549329320 Ry :4S 004: 4S -18.327922914 Ry :4PP004: 4P* -14.331133856 Ry :4P 004: 4P -13.073396323 Ry :4DD004: 4D* -6.525055323 Ry :4D 004: 4D -6.306952493 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172530 0.000000 14883.142858 14889.315388 :RTO002: 2 12.236353 0.000000 2355.955705 2368.192058 :RTO003: 3 15.205456 0.000000 304.047008 319.252464 :RTO004: 4 321.397219 0.000000 350518.776093 350840.173312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001572 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001676 :DIS : CHARGE DISTANCE ( 0.0021160 for atom 1 spin 1) 0.0008231 :BIG check (qbig,qrms,qtot) 0.705D-03 0.811D-03 0.823D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74109 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.917D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.569D+00 :INFO : Block 3 0.986D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0290 Expected 0.0209 Next 0.0218 All 1.0260 :INFO : Bounds 0.641D-01 0.200D+00 0.458D+01 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 3.921 RED 1.029 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.641D-01 0.218D-01 :DIRP : |BROYD|= 0.406D-04 |PRATT|= 0.461D-03 ANGLE= 140.8 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.158D-02 ANGLE= 120.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.873 0.000 0.000 42.873 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.674 0.000 0.000 127.674 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.873 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.674000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.51008 *10**21 V / m**2 V20 TOT/SRF= 1.30777 -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 -0.75504 0.00000 0.00000 -0.75504 0.00000 0.00000 0.00000 -0.75504 0.00000 0.00000 -0.75504 0.00000 0.00000 0.00000 1.51008 0.00000 0.00000 1.51008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.52056 *10**21 V / m**2 V20 TOT/SRF= -0.45082 -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 0.26028 0.00000 0.00000 0.26028 0.00000 0.00000 0.00000 0.26028 0.00000 0.00000 0.26028 0.00000 0.00000 0.00000 -0.52056 0.00000 0.00000 -0.52056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22925 *10**21 V / m**2 V20 TOT/SRF= 1.06456 -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 -0.61463 0.00000 0.00000 -0.61463 0.00000 0.00000 0.00000 -0.61463 0.00000 0.00000 -0.61463 0.00000 0.00000 0.00000 1.22925 0.00000 0.00000 1.22925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.97963 *10**21 V / m**2 V20 TOT/SRF= 0.84838 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48981 0.00000 0.00000 -0.48981 0.00000 0.00000 0.00000 -0.48981 0.00000 0.00000 -0.48981 0.00000 0.00000 0.00000 0.97963 0.00000 0.00000 0.97963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.222 0.000 0.000 440.222 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 918.335 0.000 0.000 918.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749590E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749590E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127028E-02 :DEN : DENSITY INTEGRALS = -15949.625758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22428 -0.39439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22428 -0.84268 v5,v5c,v5x -1.20884 -0.39439 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164761 -3.3164761 -3.3113697 -3.3113697 -3.3019174 :EIG00006: -3.3007684 -1.6922182 -1.6747720 -0.7686574 -0.6611143 :EIG00011: -0.5039368 -0.5039368 -0.4790708 -0.4689049 -0.4689049 :EIG00016: -0.3803339 -0.2200171 -0.1126307 0.2688767 0.3090704 :EIG00021: 0.3138343 0.3299611 0.3299611 0.3448126 0.3448126 :EIG00026: 0.3575737 0.4028214 0.4072193 0.4072193 0.4515283 :EIG00031: 0.4515283 0.5193383 0.5524651 0.5823291 0.5871295 :EIG00036: 0.5871295 0.6071173 0.7365212 0.7878606 0.8013764 :EIG00041: 0.8013764 0.8120446 0.8762322 0.8793526 0.8885366 :EIG00046: 0.8885366 0.8981573 0.8981573 0.8999023 0.9016205 :EIG00051: 0.9099811 0.9099811 0.9148537 0.9186969 0.9232658 :EIG00056: 0.9232658 0.9543205 0.9732030 0.9994157 1.0321319 :EIG00061: 1.0549980 1.0895008 1.1238194 1.1238194 1.1242449 :EIG00066: 1.1297692 1.1297692 1.2247237 1.2977719 1.2977719 :EIG00071: 1.3100494 1.3894938 1.4506710 1.4506710 1.4806776 :EIG00076: 1.5035505 1.5182104 1.5725774 1.6783829 1.6783829 :EIG00081: 1.7025017 1.7504681 1.7504681 1.9064988 1.9473542 :EIG00086: 1.9473542 1.9628616 1.9911731 1.9911731 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449908 2.00000000 :BAN00029: 29 0.402845 0.452455 2.00000000 :BAN00030: 30 0.425282 0.463563 2.00000000 :BAN00031: 31 0.451528 0.480017 2.00000000 :BAN00032: 32 0.466488 0.525313 2.00000000 :BAN00033: 33 0.492632 0.552465 2.00000000 :BAN00034: 34 0.495197 0.587522 1.99746650 :BAN00035: 35 0.523410 0.587522 1.99400246 :BAN00036: 36 0.532259 0.600398 1.77984609 :BAN00037: 37 0.551893 0.708783 0.12175541 :BAN00038: 38 0.553577 0.738236 0.10692954 :BAN00039: 39 0.629722 0.789211 0.00000000 :BAN00040: 40 0.630141 0.801376 0.00000000 :BAN00041: 41 0.792285 0.876112 0.00000000 :BAN00042: 42 0.812045 0.877440 0.00000000 :BAN00043: 43 0.856286 0.883491 0.00000000 Energy to separate low and high energystates: 0.16598 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1144 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.443562 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6838 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6663 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465593 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301323 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: 1.8918 5.0041 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989562 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374131045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211981215 Ry :2S 001: 2S -59.139181028 Ry :2PP001: 2P* -50.841197194 Ry :2P 001: 2P -49.923789360 Ry :3S 001: 3S -5.803207011 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.367 0.000 0.000 -397.367 :1S 002: 1S -152.083081004 Ry :2S 002: 2S -11.711716518 Ry :2PP002: 2P* -8.117135159 Ry :2P 002: 2P -8.049817108 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508647243 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.660 0.000 0.000 -790.660 :1S 004: 1S -2844.632669410 Ry :2S 004: 2S -451.616866838 Ry :2PP004: 2P* -425.831167617 Ry :2P 004: 2P -395.465817428 Ry :3S 004: 3S -95.621779232 Ry :3PP004: 3P* -84.755816136 Ry :3P 004: 3P -78.837335199 Ry :3DD004: 3D* -59.815485705 Ry :3D 004: 3D -58.549328464 Ry :4S 004: 4S -18.327922168 Ry :4PP004: 4P* -14.331133141 Ry :4P 004: 4P -13.073395642 Ry :4DD004: 4D* -6.525054736 Ry :4D 004: 4D -6.306951919 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172515 0.000000 14883.142879 14889.315394 :RTO002: 2 12.236363 0.000000 2355.955716 2368.192079 :RTO003: 3 15.205450 0.000000 304.047006 319.252456 :RTO004: 4 321.397177 0.000000 350518.776106 350840.173283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188835 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001698 :DIS : CHARGE DISTANCE ( 0.0021412 for atom 1 spin 1) 0.0008323 :BIG check (qbig,qrms,qtot) 0.714D-03 0.820D-03 0.832D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74109 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.928D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.569D+00 :INFO : Block 3 0.982D+00 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0098 Expected 0.0218 Next 0.0200 All 1.0115 :INFO : Bounds 0.634D-01 0.200D+00 0.500D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 1.010 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.634D-01 0.200D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.448D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.441D-03 |PRATT|= 0.158D-02 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188819 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.855 0.000 0.000 42.855 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 42.855 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 42.855000000 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 -------- --------- :ITE219:219. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51722E+00 :EFG001: EFG = 1.50388 *10**21 V / m**2 V20 TOT/SRF= 1.30240 -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 -0.75194 0.00000 0.00000 -0.75194 0.00000 0.00000 0.00000 -0.75194 0.00000 0.00000 -0.75194 0.00000 0.00000 0.00000 1.50388 0.00000 0.00000 1.50388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33828E+00 :EFG002: EFG = -0.52085 *10**21 V / m**2 V20 TOT/SRF= -0.45107 -0.04949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26043 0.00000 0.00000 0.26043 0.00000 0.00000 0.00000 0.26043 0.00000 0.00000 0.26043 0.00000 0.00000 0.00000 -0.52085 0.00000 0.00000 -0.52085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22914 *10**21 V / m**2 V20 TOT/SRF= 1.06447 -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 -0.61457 0.00000 0.00000 -0.61457 0.00000 0.00000 0.00000 -0.61457 0.00000 0.00000 -0.61457 0.00000 0.00000 0.00000 1.22914 0.00000 0.00000 1.22914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98074 *10**21 V / m**2 V20 TOT/SRF= 0.84935 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49037 0.00000 0.00000 -0.49037 0.00000 0.00000 0.00000 -0.49037 0.00000 0.00000 -0.49037 0.00000 0.00000 0.00000 0.98074 0.00000 0.00000 0.98074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.387 0.000 0.000 440.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4658367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848007E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127005E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127005E-02 :DEN : DENSITY INTEGRALS = -15949.625027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61839 0.22429 -0.84268 v5,v5c,v5x -1.20886 -0.39442 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164982 -3.3164982 -3.3113918 -3.3113918 -3.3019228 :EIG00006: -3.3007738 -1.6922161 -1.6747700 -0.7686550 -0.6611120 :EIG00011: -0.5039338 -0.5039338 -0.4790689 -0.4689020 -0.4689020 :EIG00016: -0.3803329 -0.2200242 -0.1126356 0.2688738 0.3090668 :EIG00021: 0.3138374 0.3299629 0.3299629 0.3448042 0.3448042 :EIG00026: 0.3575679 0.4027998 0.4072114 0.4072114 0.4515298 :EIG00031: 0.4515298 0.5193306 0.5524416 0.5823248 0.5871184 :EIG00036: 0.5871184 0.6070939 0.7365211 0.7878601 0.8013714 :EIG00041: 0.8013714 0.8120456 0.8762174 0.8793536 0.8885374 :EIG00046: 0.8885374 0.8981576 0.8981576 0.8999030 0.9016210 :EIG00051: 0.9099810 0.9099810 0.9148515 0.9186976 0.9232662 :EIG00056: 0.9232662 0.9543243 0.9732012 0.9994181 1.0321312 :EIG00061: 1.0550016 1.0894980 1.1238174 1.1238174 1.1242474 :EIG00066: 1.1297681 1.1297681 1.2247239 1.2977717 1.2977717 :EIG00071: 1.3100494 1.3894915 1.4506693 1.4506693 1.4806696 :EIG00076: 1.5035466 1.5182094 1.5725801 1.6783793 1.6783793 :EIG00081: 1.7024950 1.7504691 1.7504691 1.9064969 1.9473548 :EIG00086: 1.9473548 1.9628602 1.9911708 1.9911708 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449905 2.00000000 :BAN00029: 29 0.402824 0.452454 2.00000000 :BAN00030: 30 0.425265 0.463564 2.00000000 :BAN00031: 31 0.451530 0.479999 2.00000000 :BAN00032: 32 0.466477 0.525305 2.00000000 :BAN00033: 33 0.492626 0.552442 2.00000000 :BAN00034: 34 0.495183 0.587511 1.99747356 :BAN00035: 35 0.523395 0.587511 1.99403958 :BAN00036: 36 0.532249 0.600395 1.77977065 :BAN00037: 37 0.551880 0.708777 0.12177242 :BAN00038: 38 0.553564 0.738235 0.10694379 :BAN00039: 39 0.629704 0.789207 0.00000000 :BAN00040: 40 0.630123 0.801371 0.00000000 :BAN00041: 41 0.792281 0.876113 0.00000000 :BAN00042: 42 0.812046 0.877441 0.00000000 :BAN00043: 43 0.856286 0.883491 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1145 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0681 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0247 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.447560 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6837 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465212 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301352 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446459 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.990064 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374536380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211987843 Ry :2S 001: 2S -59.139191624 Ry :2PP001: 2P* -50.841207217 Ry :2P 001: 2P -49.923799436 Ry :3S 001: 3S -5.803223497 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.476 0.000 0.000 -397.476 :1S 002: 1S -152.083077065 Ry :2S 002: 2S -11.711714773 Ry :2PP002: 2P* -8.117133252 Ry :2P 002: 2P -8.049815210 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508651355 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.663 0.000 0.000 -790.663 :1S 004: 1S -2844.632669747 Ry :2S 004: 2S -451.616867646 Ry :2PP004: 2P* -425.831168304 Ry :2P 004: 2P -395.465818156 Ry :3S 004: 3S -95.621781015 Ry :3PP004: 3P* -84.755817879 Ry :3P 004: 3P -78.837336971 Ry :3DD004: 3D* -59.815487367 Ry :3D 004: 3D -58.549330139 Ry :4S 004: 4S -18.327923516 Ry :4PP004: 4P* -14.331134410 Ry :4P 004: 4P -13.073396822 Ry :4DD004: 4D* -6.525055672 Ry :4D 004: 4D -6.306952821 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172560 0.000000 14883.142814 14889.315374 :RTO002: 2 12.236333 0.000000 2355.955682 2368.192015 :RTO003: 3 15.205467 0.000000 304.047013 319.252480 :RTO004: 4 321.397269 0.000000 350518.776069 350840.173338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8682268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190862 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188819 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001605 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001624 :DIS : CHARGE DISTANCE ( 0.0020600 for atom 1 spin 1) 0.0008027 :BIG check (qbig,qrms,qtot) 0.687D-03 0.789D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74107 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.893D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.979D+00 :INFO : Block 4 0.200D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.9676 Expected 0.0200 Next 0.0213 All 0.9629 :INFO : Bounds 0.658D-01 0.200D+00 0.469D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.968 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.658D-01 0.213D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.442D-03 ANGLE= 153.1 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.158D-02 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.911 0.000 0.000 42.911 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.674 0.000 0.000 127.674 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.911 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.911000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.674000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.50823 *10**21 V / m**2 V20 TOT/SRF= 1.30616 -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 -0.75411 0.00000 0.00000 -0.75411 0.00000 0.00000 0.00000 -0.75411 0.00000 0.00000 -0.75411 0.00000 0.00000 0.00000 1.50823 0.00000 0.00000 1.50823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.52049 *10**21 V / m**2 V20 TOT/SRF= -0.45076 -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 0.26025 0.00000 0.00000 0.26025 0.00000 0.00000 0.00000 0.26025 0.00000 0.00000 0.26025 0.00000 0.00000 0.00000 -0.52049 0.00000 0.00000 -0.52049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22924 *10**21 V / m**2 V20 TOT/SRF= 1.06455 -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 -0.61462 0.00000 0.00000 -0.61462 0.00000 0.00000 0.00000 -0.61462 0.00000 0.00000 -0.61462 0.00000 0.00000 0.00000 1.22924 0.00000 0.00000 1.22924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.97975 *10**21 V / m**2 V20 TOT/SRF= 0.84848 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48987 0.00000 0.00000 -0.48987 0.00000 0.00000 0.00000 -0.48987 0.00000 0.00000 -0.48987 0.00000 0.00000 0.00000 0.97975 0.00000 0.00000 0.97975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.249 0.000 0.000 440.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.304 0.000 0.000 918.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4659158E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4659158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127022E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127022E-02 :DEN : DENSITY INTEGRALS = -15949.625125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22428 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22428 -0.84268 v5,v5c,v5x -1.20884 -0.39440 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164822 -3.3164822 -3.3113759 -3.3113759 -3.3019184 :EIG00006: -3.3007694 -1.6922181 -1.6747719 -0.7686581 -0.6611157 :EIG00011: -0.5039363 -0.5039363 -0.4790706 -0.4689044 -0.4689044 :EIG00016: -0.3803344 -0.2200196 -0.1126327 0.2688750 0.3090690 :EIG00021: 0.3138336 0.3299603 0.3299603 0.3448101 0.3448101 :EIG00026: 0.3575713 0.4028154 0.4072167 0.4072167 0.4515270 :EIG00031: 0.4515270 0.5193364 0.5524587 0.5823278 0.5871265 :EIG00036: 0.5871265 0.6071107 0.7365203 0.7878600 0.8013746 :EIG00041: 0.8013746 0.8120440 0.8762280 0.8793517 0.8885355 :EIG00046: 0.8885355 0.8981562 0.8981562 0.8999013 0.9016195 :EIG00051: 0.9099798 0.9099798 0.9148528 0.9186957 0.9232646 :EIG00056: 0.9232646 0.9543213 0.9732014 0.9994158 1.0321306 :EIG00061: 1.0549987 1.0894998 1.1238183 1.1238183 1.1242447 :EIG00066: 1.1297684 1.1297684 1.2247235 1.2977710 1.2977710 :EIG00071: 1.3100487 1.3894927 1.4506700 1.4506700 1.4806749 :EIG00076: 1.5035490 1.5182094 1.5725779 1.6783816 1.6783816 :EIG00081: 1.7024997 1.7504676 1.7504676 1.9064979 1.9473538 :EIG00086: 1.9473538 1.9628611 1.9911721 1.9911721 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449906 2.00000000 :BAN00029: 29 0.402839 0.452454 2.00000000 :BAN00030: 30 0.425277 0.463562 2.00000000 :BAN00031: 31 0.451527 0.480012 2.00000000 :BAN00032: 32 0.466485 0.525311 2.00000000 :BAN00033: 33 0.492630 0.552459 2.00000000 :BAN00034: 34 0.495194 0.587519 1.99746861 :BAN00035: 35 0.523406 0.587519 1.99401309 :BAN00036: 36 0.532256 0.600397 1.77984018 :BAN00037: 37 0.551889 0.708781 0.12176196 :BAN00038: 38 0.553573 0.738235 0.10693541 :BAN00039: 39 0.629717 0.789209 0.00000000 :BAN00040: 40 0.630136 0.801375 0.00000000 :BAN00041: 41 0.792284 0.876111 0.00000000 :BAN00042: 42 0.812044 0.877439 0.00000000 :BAN00043: 43 0.856285 0.883490 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1144 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.444868 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6838 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465520 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419092 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301325 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446465 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3605 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989657 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374278584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211985663 Ry :2S 001: 2S -59.139185614 Ry :2PP001: 2P* -50.841201762 Ry :2P 001: 2P -49.923793930 Ry :3S 001: 3S -5.803211425 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.383 0.000 0.000 -397.383 :1S 002: 1S -152.083082792 Ry :2S 002: 2S -11.711718418 Ry :2PP002: 2P* -8.117137050 Ry :2P 002: 2P -8.049818998 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508654628 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.634 0.000 0.000 -790.634 :1S 004: 1S -2844.632673670 Ry :2S 004: 2S -451.616871009 Ry :2PP004: 2P* -425.831171801 Ry :2P 004: 2P -395.465821607 Ry :3S 004: 3S -95.621783168 Ry :3PP004: 3P* -84.755820089 Ry :3P 004: 3P -78.837339125 Ry :3DD004: 3D* -59.815489684 Ry :3D 004: 3D -58.549332435 Ry :4S 004: 4S -18.327924829 Ry :4PP004: 4P* -14.331135722 Ry :4P 004: 4P -13.073398119 Ry :4DD004: 4D* -6.525056985 Ry :4D 004: 4D -6.306954132 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172522 0.000000 14883.142903 14889.315425 :RTO002: 2 12.236362 0.000000 2355.955712 2368.192075 :RTO003: 3 15.205469 0.000000 304.047013 319.252482 :RTO004: 4 321.397247 0.000000 350518.776252 350840.173499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190917 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022669 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001657 :DIS : CHARGE DISTANCE ( 0.0021256 for atom 1 spin 1) 0.0008285 :BIG check (qbig,qrms,qtot) 0.709D-03 0.815D-03 0.829D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74108 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.922D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.975D+00 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 1.0298 Expected 0.0213 Next 0.0164 All 1.0319 :INFO : Bounds 0.638D-01 0.200D+00 0.609D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.648 RED 1.030 PRED 0.021 NEXT 0.016 :INFO : DMIXM and Projections 0.638D-01 0.164D-01 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.430D-03 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.491D-03 |PRATT|= 0.157D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.866 0.000 0.000 42.866 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.670 0.000 0.000 127.670 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.866 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.670000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51721E+00 :EFG001: EFG = 1.50190 *10**21 V / m**2 V20 TOT/SRF= 1.30068 -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 -0.75095 0.00000 0.00000 -0.75095 0.00000 0.00000 0.00000 -0.75095 0.00000 0.00000 -0.75095 0.00000 0.00000 0.00000 1.50190 0.00000 0.00000 1.50190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.52057 *10**21 V / m**2 V20 TOT/SRF= -0.45083 -0.04949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26029 0.00000 0.00000 0.26029 0.00000 0.00000 0.00000 0.26029 0.00000 0.00000 0.26029 0.00000 0.00000 0.00000 -0.52057 0.00000 0.00000 -0.52057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22910 *10**21 V / m**2 V20 TOT/SRF= 1.06443 -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 -0.61455 0.00000 0.00000 -0.61455 0.00000 0.00000 0.00000 -0.61455 0.00000 0.00000 -0.61455 0.00000 0.00000 0.00000 1.22910 0.00000 0.00000 1.22910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98125 *10**21 V / m**2 V20 TOT/SRF= 0.84978 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49062 0.00000 0.00000 -0.49062 0.00000 0.00000 0.00000 -0.49062 0.00000 0.00000 -0.49062 0.00000 0.00000 0.00000 0.98125 0.00000 0.00000 0.98125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.418 0.000 0.000 440.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4658430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4658430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749563E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126996E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126996E-02 :DEN : DENSITY INTEGRALS = -15949.625420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61839 0.22429 -0.84268 v5,v5c,v5x -1.20887 -0.39443 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165020 -3.3165020 -3.3113956 -3.3113956 -3.3019231 :EIG00006: -3.3007741 -1.6922164 -1.6747703 -0.7686531 -0.6611091 :EIG00011: -0.5039339 -0.5039339 -0.4790692 -0.4689022 -0.4689022 :EIG00016: -0.3803324 -0.2200247 -0.1126353 0.2688741 0.3090666 :EIG00021: 0.3138396 0.3299646 0.3299646 0.3448032 0.3448032 :EIG00026: 0.3575676 0.4027957 0.4072107 0.4072107 0.4515320 :EIG00031: 0.4515320 0.5193295 0.5524373 0.5823244 0.5871166 :EIG00036: 0.5871166 0.6070896 0.7365216 0.7878600 0.8013713 :EIG00041: 0.8013713 0.8120458 0.8762151 0.8793534 0.8885373 :EIG00046: 0.8885373 0.8981575 0.8981575 0.8999029 0.9016211 :EIG00051: 0.9099808 0.9099808 0.9148512 0.9186977 0.9232661 :EIG00056: 0.9232661 0.9543245 0.9732009 0.9994184 1.0321313 :EIG00061: 1.0550016 1.0894974 1.1238171 1.1238171 1.1242484 :EIG00066: 1.1297679 1.1297679 1.2247241 1.2977722 1.2977722 :EIG00071: 1.3100499 1.3894913 1.4506690 1.4506690 1.4806687 :EIG00076: 1.5035465 1.5182098 1.5725803 1.6783785 1.6783785 :EIG00081: 1.7024940 1.7504698 1.7504698 1.9064964 1.9473552 :EIG00086: 1.9473552 1.9628600 1.9911703 1.9911703 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449904 2.00000000 :BAN00029: 29 0.402819 0.452456 2.00000000 :BAN00030: 30 0.425263 0.463566 2.00000000 :BAN00031: 31 0.451532 0.479996 2.00000000 :BAN00032: 32 0.466475 0.525304 2.00000000 :BAN00033: 33 0.492625 0.552437 2.00000000 :BAN00034: 34 0.495180 0.587510 1.99747505 :BAN00035: 35 0.523392 0.587510 1.99404718 :BAN00036: 36 0.532247 0.600395 1.77975493 :BAN00037: 37 0.551877 0.708776 0.12177608 :BAN00038: 38 0.553562 0.738235 0.10694675 :BAN00039: 39 0.629701 0.789207 0.00000000 :BAN00040: 40 0.630120 0.801371 0.00000000 :BAN00041: 41 0.792281 0.876113 0.00000000 :BAN00042: 42 0.812046 0.877441 0.00000000 :BAN00043: 43 0.856286 0.883491 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08510 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1145 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0681 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0247 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.448447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6837 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465132 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419077 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301365 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446462 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.990158 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374574743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211982989 Ry :2S 001: 2S -59.139189749 Ry :2PP001: 2P* -50.841204918 Ry :2P 001: 2P -49.923797175 Ry :3S 001: 3S -5.803226022 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.496 0.000 0.000 -397.496 :1S 002: 1S -152.083070750 Ry :2S 002: 2S -11.711710524 Ry :2PP002: 2P* -8.117128839 Ry :2P 002: 2P -8.049810805 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508644450 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.690 0.000 0.000 -790.690 :1S 004: 1S -2844.632662538 Ry :2S 004: 2S -451.616861752 Ry :2PP004: 2P* -425.831162109 Ry :2P 004: 2P -395.465812067 Ry :3S 004: 3S -95.621777810 Ry :3PP004: 3P* -84.755814542 Ry :3P 004: 3P -78.837333769 Ry :3DD004: 3D* -59.815483794 Ry :3D 004: 3D -58.549326615 Ry :4S 004: 4S -18.327922911 Ry :4PP004: 4P* -14.331133863 Ry :4P 004: 4P -13.073396379 Ry :4DD004: 4D* -6.525055369 Ry :4D 004: 4D -6.306952548 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172578 0.000000 14883.142755 14889.315333 :RTO002: 2 12.236311 0.000000 2355.955655 2368.191966 :RTO003: 3 15.205452 0.000000 304.047008 319.252459 :RTO004: 4 321.397313 0.000000 350518.775648 350840.172962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8682468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001495 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001660 :DIS : CHARGE DISTANCE ( 0.0020416 for atom 1 spin 1) 0.0007923 :BIG check (qbig,qrms,qtot) 0.681D-03 0.781D-03 0.792D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74109 DISTAN 0.166D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.885D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.972D+00 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.9644 Expected 0.0164 Next 0.0147 All 0.9611 :INFO : Bounds 0.663D-01 0.200D+00 0.681D+01 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 3.568 RED 0.964 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.663D-01 0.147D-01 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.424D-03 ANGLE= 154.9 DEGREES :DIRB : |BROYD|= 0.486D-03 |PRATT|= 0.157D-02 ANGLE= 122.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022777 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.922 0.000 0.000 42.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.678 0.000 0.000 127.678 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.678000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.50558 *10**21 V / m**2 V20 TOT/SRF= 1.30387 -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 -0.75279 0.00000 0.00000 -0.75279 0.00000 0.00000 0.00000 -0.75279 0.00000 0.00000 -0.75279 0.00000 0.00000 0.00000 1.50558 0.00000 0.00000 1.50558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51967 *10**21 V / m**2 V20 TOT/SRF= -0.45005 -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 0.25984 0.00000 0.00000 0.25984 0.00000 0.00000 0.00000 0.25984 0.00000 0.00000 0.25984 0.00000 0.00000 0.00000 -0.51967 0.00000 0.00000 -0.51967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22920 *10**21 V / m**2 V20 TOT/SRF= 1.06452 -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 -0.61460 0.00000 0.00000 -0.61460 0.00000 0.00000 0.00000 -0.61460 0.00000 0.00000 -0.61460 0.00000 0.00000 0.00000 1.22920 0.00000 0.00000 1.22920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.98040 *10**21 V / m**2 V20 TOT/SRF= 0.84905 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 0.98040 0.00000 0.00000 0.98040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.251 0.000 0.000 440.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4659709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4659709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127003E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127003E-02 :DEN : DENSITY INTEGRALS = -15949.625896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22428 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22428 -0.84268 v5,v5c,v5x -1.20884 -0.39440 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164837 -3.3164837 -3.3113773 -3.3113773 -3.3019166 :EIG00006: -3.3007676 -1.6922200 -1.6747738 -0.7686576 -0.6611142 :EIG00011: -0.5039380 -0.5039380 -0.4790721 -0.4689062 -0.4689062 :EIG00016: -0.3803349 -0.2200184 -0.1126307 0.2688751 0.3090698 :EIG00021: 0.3138343 0.3299608 0.3299608 0.3448108 0.3448108 :EIG00026: 0.3575713 0.4028134 0.4072177 0.4072177 0.4515280 :EIG00031: 0.4515280 0.5193369 0.5524568 0.5823283 0.5871266 :EIG00036: 0.5871266 0.6071084 0.7365209 0.7878598 0.8013759 :EIG00041: 0.8013759 0.8120438 0.8762277 0.8793502 0.8885343 :EIG00046: 0.8885343 0.8981553 0.8981553 0.8999003 0.9016188 :EIG00051: 0.9099787 0.9099787 0.9148529 0.9186948 0.9232634 :EIG00056: 0.9232634 0.9543202 0.9732005 0.9994150 1.0321305 :EIG00061: 1.0549972 1.0894991 1.1238181 1.1238181 1.1242451 :EIG00066: 1.1297678 1.1297678 1.2247234 1.2977715 1.2977715 :EIG00071: 1.3100488 1.3894929 1.4506698 1.4506698 1.4806755 :EIG00076: 1.5035501 1.5182103 1.5725772 1.6783809 1.6783809 :EIG00081: 1.7025000 1.7504678 1.7504678 1.9064973 1.9473541 :EIG00086: 1.9473541 1.9628609 1.9911719 1.9911719 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449906 2.00000000 :BAN00029: 29 0.402837 0.452455 2.00000000 :BAN00030: 30 0.425276 0.463563 2.00000000 :BAN00031: 31 0.451528 0.480011 2.00000000 :BAN00032: 32 0.466485 0.525311 2.00000000 :BAN00033: 33 0.492631 0.552457 2.00000000 :BAN00034: 34 0.495193 0.587520 1.99746894 :BAN00035: 35 0.523405 0.587520 1.99401366 :BAN00036: 36 0.532256 0.600398 1.77981755 :BAN00037: 37 0.551888 0.708781 0.12176324 :BAN00038: 38 0.553573 0.738235 0.10693661 :BAN00039: 39 0.629716 0.789210 0.00000000 :BAN00040: 40 0.630135 0.801376 0.00000000 :BAN00041: 41 0.792285 0.876110 0.00000000 :BAN00042: 42 0.812044 0.877438 0.00000000 :BAN00043: 43 0.856285 0.883489 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1144 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.445783 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6837 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465486 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419083 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301330 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446470 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1566 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374287373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211975525 Ry :2S 001: 2S -59.139179940 Ry :2PP001: 2P* -50.841195464 Ry :2P 001: 2P -49.923787689 Ry :3S 001: 3S -5.803211676 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.382 0.000 0.000 -397.382 :1S 002: 1S -152.083071677 Ry :2S 002: 2S -11.711710741 Ry :2PP002: 2P* -8.117129095 Ry :2P 002: 2P -8.049811057 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508647576 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.700 0.000 0.000 -790.700 :1S 004: 1S -2844.632660347 Ry :2S 004: 2S -451.616860247 Ry :2PP004: 2P* -425.831160456 Ry :2P 004: 2P -395.465810466 Ry :3S 004: 3S -95.621777625 Ry :3PP004: 3P* -84.755814290 Ry :3P 004: 3P -78.837333589 Ry :3DD004: 3D* -59.815483429 Ry :3D 004: 3D -58.549326274 Ry :4S 004: 4S -18.327924418 Ry :4PP004: 4P* -14.331135433 Ry :4P 004: 4P -13.073398040 Ry :4DD004: 4D* -6.525057204 Ry :4D 004: 4D -6.306954412 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172541 0.000000 14883.142839 14889.315380 :RTO002: 2 12.236325 0.000000 2355.955668 2368.191993 :RTO003: 3 15.205449 0.000000 304.047005 319.252454 :RTO004: 4 321.397301 0.000000 350518.775446 350840.172747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190826 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022777 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001525 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001720 :DIS : CHARGE DISTANCE ( 0.0021142 for atom 1 spin 1) 0.0008189 :BIG check (qbig,qrms,qtot) 0.705D-03 0.808D-03 0.819D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74112 DISTAN 0.172D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.918D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.966D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.0355 Expected 0.0147 Next 0.0131 All 1.0363 :INFO : Bounds 0.640D-01 0.200D+00 0.761D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.494 RED 1.035 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.640D-01 0.131D-01 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.414D-03 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.157D-02 ANGLE= 89.8 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.869 0.000 0.000 42.869 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 42.869 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 42.869000000 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 -------- --------- :ITE223:223. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51722E+00 :EFG001: EFG = 1.50532 *10**21 V / m**2 V20 TOT/SRF= 1.30365 -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 -0.75266 0.00000 0.00000 -0.75266 0.00000 0.00000 0.00000 -0.75266 0.00000 0.00000 -0.75266 0.00000 0.00000 0.00000 1.50532 0.00000 0.00000 1.50532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.51956 *10**21 V / m**2 V20 TOT/SRF= -0.44995 -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 0.25978 0.00000 0.00000 0.25978 0.00000 0.00000 0.00000 0.25978 0.00000 0.00000 0.25978 0.00000 0.00000 0.00000 -0.51956 0.00000 0.00000 -0.51956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66539E+00 :EFG003: EFG = 1.22919 *10**21 V / m**2 V20 TOT/SRF= 1.06451 -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 -0.61460 0.00000 0.00000 -0.61460 0.00000 0.00000 0.00000 -0.61460 0.00000 0.00000 -0.61460 0.00000 0.00000 0.00000 1.22919 0.00000 0.00000 1.22919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.98053 *10**21 V / m**2 V20 TOT/SRF= 0.84917 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49027 0.00000 0.00000 -0.49027 0.00000 0.00000 0.00000 -0.49027 0.00000 0.00000 -0.49027 0.00000 0.00000 0.00000 0.98053 0.00000 0.00000 0.98053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.253 0.000 0.000 440.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.380 0.000 0.000 918.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4659739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4659739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749572E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749572E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126996E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126996E-02 :DEN : DENSITY INTEGRALS = -15949.626076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22428 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22428 -0.84268 v5,v5c,v5x -1.20884 -0.39440 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164839 -3.3164839 -3.3113776 -3.3113776 -3.3019168 :EIG00006: -3.3007677 -1.6922196 -1.6747734 -0.7686577 -0.6611145 :EIG00011: -0.5039378 -0.5039378 -0.4790718 -0.4689059 -0.4689059 :EIG00016: -0.3803348 -0.2200184 -0.1126307 0.2688750 0.3090698 :EIG00021: 0.3138341 0.3299607 0.3299607 0.3448107 0.3448107 :EIG00026: 0.3575711 0.4028131 0.4072176 0.4072176 0.4515278 :EIG00031: 0.4515278 0.5193368 0.5524565 0.5823282 0.5871264 :EIG00036: 0.5871264 0.6071081 0.7365209 0.7878600 0.8013759 :EIG00041: 0.8013759 0.8120441 0.8762277 0.8793508 0.8885350 :EIG00046: 0.8885350 0.8981560 0.8981560 0.8999010 0.9016194 :EIG00051: 0.9099794 0.9099794 0.9148530 0.9186955 0.9232641 :EIG00056: 0.9232641 0.9543203 0.9732011 0.9994152 1.0321309 :EIG00061: 1.0549974 1.0894991 1.1238181 1.1238181 1.1242451 :EIG00066: 1.1297679 1.1297679 1.2247234 1.2977715 1.2977715 :EIG00071: 1.3100488 1.3894930 1.4506698 1.4506698 1.4806755 :EIG00076: 1.5035501 1.5182103 1.5725773 1.6783809 1.6783809 :EIG00081: 1.7025000 1.7504677 1.7504677 1.9064973 1.9473541 :EIG00086: 1.9473541 1.9628610 1.9911719 1.9911719 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449906 2.00000000 :BAN00029: 29 0.402837 0.452454 2.00000000 :BAN00030: 30 0.425275 0.463562 2.00000000 :BAN00031: 31 0.451528 0.480010 2.00000000 :BAN00032: 32 0.466485 0.525311 2.00000000 :BAN00033: 33 0.492631 0.552457 2.00000000 :BAN00034: 34 0.495193 0.587519 1.99746900 :BAN00035: 35 0.523405 0.587519 1.99401398 :BAN00036: 36 0.532256 0.600398 1.77981737 :BAN00037: 37 0.551888 0.708781 0.12176314 :BAN00038: 38 0.553572 0.738235 0.10693650 :BAN00039: 39 0.629716 0.789210 0.00000000 :BAN00040: 40 0.630134 0.801376 0.00000000 :BAN00041: 41 0.792285 0.876110 0.00000000 :BAN00042: 42 0.812044 0.877439 0.00000000 :BAN00043: 43 0.856285 0.883490 0.00000000 Energy to separate low and high energystates: 0.16597 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08511 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1144 0.0246 2.0955 4.2791 0.0000 1.2511 1.3104 1.0680 2.4849 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2688 0.0898 -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: 0.2535 0.4004 0.3156 0.4107 6.0246 0.5066 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.445796 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6837 0.0995 0.0103 0.5630 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3376 0.0014 -1.4334 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4112 1.6662 0.4115 0.0981 0.5004 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.465484 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419084 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3116 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.301329 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: 1.8918 5.0041 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3605 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374292169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211974746 Ry :2S 001: 2S -59.139179577 Ry :2PP001: 2P* -50.841195044 Ry :2P 001: 2P -49.923787273 Ry :3S 001: 3S -5.803211874 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.383 0.000 0.000 -397.383 :1S 002: 1S -152.083071456 Ry :2S 002: 2S -11.711710615 Ry :2PP002: 2P* -8.117128962 Ry :2P 002: 2P -8.049810924 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508647912 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.700 0.000 0.000 -790.700 :1S 004: 1S -2844.632657374 Ry :2S 004: 2S -451.616857553 Ry :2PP004: 2P* -425.831157699 Ry :2P 004: 2P -395.465807732 Ry :3S 004: 3S -95.621775534 Ry :3PP004: 3P* -84.755812168 Ry :3P 004: 3P -78.837331501 Ry :3DD004: 3D* -59.815481253 Ry :3D 004: 3D -58.549324109 Ry :4S 004: 4S -18.327923149 Ry :4PP004: 4P* -14.331134194 Ry :4P 004: 4P -13.073396847 Ry :4DD004: 4D* -6.525056092 Ry :4D 004: 4D -6.306953314 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172543 0.000000 14883.142832 14889.315375 :RTO002: 2 12.236324 0.000000 2355.955665 2368.191989 :RTO003: 3 15.205450 0.000000 304.047005 319.252455 :RTO004: 4 321.397265 0.000000 350518.775328 350840.172592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001710 :DIS : CHARGE DISTANCE ( 0.0021125 for atom 1 spin 1) 0.0008182 :BIG check (qbig,qrms,qtot) 0.704D-03 0.807D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74114 DISTAN 0.172D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.917D-02 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.992D+00 :INFO : Block 4 0.210D+01 :INFO : Block 5 0.229D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.9998 Expected 0.0131 Next 0.0842 All 0.9996 :INFO : Bounds 0.640D-01 0.200D+00 0.119D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.588 RED 1.000 PRED 0.013 NEXT 0.084 :INFO : DMIXM and Projections 0.640D-01 0.842D-01 :DIRP : |BROYD|= 0.459D-02 |PRATT|= 0.426D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.157D-02 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.870 0.000 0.000 42.870 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 42.870 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 42.870000000 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 -------- --------- :ITE224:224. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.38379 *10**21 V / m**2 V20 TOT/SRF= 1.19840 -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 -0.69190 0.00000 0.00000 -0.69190 0.00000 0.00000 0.00000 -0.69190 0.00000 0.00000 -0.69190 0.00000 0.00000 0.00000 1.38379 0.00000 0.00000 1.38379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53678 *10**21 V / m**2 V20 TOT/SRF= -0.46487 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26839 0.00000 0.00000 0.26839 0.00000 0.00000 0.00000 0.26839 0.00000 0.00000 0.26839 0.00000 0.00000 0.00000 -0.53678 0.00000 0.00000 -0.53678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66555E+00 :EFG003: EFG = 1.22597 *10**21 V / m**2 V20 TOT/SRF= 1.06172 -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 -0.61298 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 = 0.10362E+00 :EFG004: EFG = 1.00940 *10**21 V / m**2 V20 TOT/SRF= 0.87417 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50470 0.00000 0.00000 -0.50470 0.00000 0.00000 0.00000 -0.50470 0.00000 0.00000 -0.50470 0.00000 0.00000 0.00000 1.00940 0.00000 0.00000 1.00940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.871 0.000 0.000 444.871 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4629852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749057E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749057E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126566E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126566E-02 :DEN : DENSITY INTEGRALS = -15949.619813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84268 v5,v5c,v5x -1.20944 -0.39501 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170089 -3.3170089 -3.3119029 -3.3119029 -3.3020948 :EIG00006: -3.3009456 -1.6921239 -1.6746803 -0.7685269 -0.6609637 :EIG00011: -0.5038263 -0.5038263 -0.4789929 -0.4687983 -0.4687983 :EIG00016: -0.3802649 -0.2201916 -0.1127540 0.2688443 0.3089799 :EIG00021: 0.3139857 0.3300695 0.3300695 0.3445968 0.3445968 :EIG00026: 0.3574664 0.4023009 0.4070222 0.4070222 0.4516459 :EIG00031: 0.4516459 0.5191242 0.5518968 0.5822145 0.5868421 :EIG00036: 0.5868421 0.6065634 0.7365427 0.7878628 0.8012485 :EIG00041: 0.8012485 0.8121036 0.8758709 0.8794440 0.8886233 :EIG00046: 0.8886233 0.8982251 0.8982251 0.8999813 0.9016882 :EIG00051: 0.9100452 0.9100452 0.9148084 0.9187807 0.9233437 :EIG00056: 0.9233437 0.9544378 0.9732142 0.9995076 1.0321601 :EIG00061: 1.0551165 1.0894470 1.1237899 1.1237899 1.1243387 :EIG00066: 1.1297688 1.1297688 1.2247416 1.2977958 1.2977958 :EIG00071: 1.3100794 1.3894514 1.4506464 1.4506464 1.4804849 :EIG00076: 1.5034525 1.5181971 1.5726604 1.6783081 1.6783081 :EIG00081: 1.7023335 1.7505233 1.7505233 1.9064670 1.9473835 :EIG00086: 1.9473835 1.9628338 1.9911257 1.9911257 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449708 2.00000000 :BAN00029: 29 0.402325 0.452487 2.00000000 :BAN00030: 30 0.424960 0.463649 2.00000000 :BAN00031: 31 0.451646 0.479597 2.00000000 :BAN00032: 32 0.466202 0.525092 2.00000000 :BAN00033: 33 0.492477 0.551897 2.00000000 :BAN00034: 34 0.494832 0.587240 1.99763465 :BAN00035: 35 0.523020 0.587240 1.99487800 :BAN00036: 36 0.532005 0.600314 1.77811086 :BAN00037: 37 0.551579 0.708640 0.12214116 :BAN00038: 38 0.553268 0.738220 0.10723533 :BAN00039: 39 0.629298 0.789130 0.00000000 :BAN00040: 40 0.629718 0.801248 0.00000000 :BAN00041: 41 0.792174 0.876199 0.00000000 :BAN00042: 42 0.812104 0.877509 0.00000000 :BAN00043: 43 0.856329 0.883546 0.00000000 Energy to separate low and high energystates: 0.16571 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3747 6.1167 0.0246 2.0955 4.2792 0.0000 1.2504 1.3113 1.0691 2.4859 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3156 0.4105 6.0268 0.5063 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.525012 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6831 0.0995 0.0103 0.5627 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4332 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4111 1.6655 0.4114 0.0981 0.5001 0.0098 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.455463 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 1.4799 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.302347 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446248 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7159 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.002926 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382494345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7884222791 = 26.1564108249 sum_i Sigma_oo(i)*n(i)/2= 81.7627302388 *n/2= 81.8144922983 :EORB -0.59182142884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212120180 Ry :2S 001: 2S -59.139421512 Ry :2PP001: 2P* -50.841422743 Ry :2P 001: 2P -49.924016274 Ry :3S 001: 3S -5.803620026 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.537 0.000 0.000 -400.537 :1S 002: 1S -152.082984594 Ry :2S 002: 2S -11.711665602 Ry :2PP002: 2P* -8.117081064 Ry :2P 002: 2P -8.049763233 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508522286 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.540 0.000 0.000 -790.540 :1S 004: 1S -2844.632590085 Ry :2S 004: 2S -451.616791790 Ry :2PP004: 2P* -425.831091375 Ry :2P 004: 2P -395.465741592 Ry :3S 004: 3S -95.621715475 Ry :3PP004: 3P* -84.755751881 Ry :3P 004: 3P -78.837271375 Ry :3DD004: 3D* -59.815420407 Ry :3D 004: 3D -58.549263343 Ry :4S 004: 4S -18.327859674 Ry :4PP004: 4P* -14.331070121 Ry :4P 004: 4P -13.073332111 Ry :4DD004: 4D* -6.524989388 Ry :4D 004: 4D -6.306886338 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173713 0.000000 14883.140140 14889.313853 :RTO002: 2 12.235711 0.000000 2355.954996 2368.190707 :RTO003: 3 15.205427 0.000000 304.047031 319.252458 :RTO004: 4 321.397475 0.000000 350518.774299 350840.171774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188876 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000778 :DIS : CHARGE DISTANCE ( 0.0000778 for atom 4 spin 1) 0.0000521 :BIG check (qbig,qrms,qtot) 0.259D-04 0.395D-04 0.521D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74067 DISTAN 0.265D-03 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.626D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.184D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.999D+00 :INFO : Block 4 0.188D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.1192 Expected 0.0842 Next 0.9993 All 0.0767 :INFO : Bounds 0.128D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.355 RED 0.119 PRED 0.084 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.922D-04 |PRATT|= 0.959D-04 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.188D-03 ANGLE= 3.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188922 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.334 0.000 0.000 44.334 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 44.334 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 44.334000000 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 -------- --------- :ITE225:225. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.38579 *10**21 V / m**2 V20 TOT/SRF= 1.20013 -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 -0.69289 0.00000 0.00000 -0.69289 0.00000 0.00000 0.00000 -0.69289 0.00000 0.00000 -0.69289 0.00000 0.00000 0.00000 1.38579 0.00000 0.00000 1.38579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53762 *10**21 V / m**2 V20 TOT/SRF= -0.46559 -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 0.26881 0.00000 0.00000 0.26881 0.00000 0.00000 0.00000 0.26881 0.00000 0.00000 0.26881 0.00000 0.00000 0.00000 -0.53762 0.00000 0.00000 -0.53762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66555E+00 :EFG003: EFG = 1.22590 *10**21 V / m**2 V20 TOT/SRF= 1.06166 -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 -0.61295 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 1.22590 0.00000 0.00000 1.22590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10362E+00 :EFG004: EFG = 1.00926 *10**21 V / m**2 V20 TOT/SRF= 0.87404 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50463 0.00000 0.00000 -0.50463 0.00000 0.00000 0.00000 -0.50463 0.00000 0.00000 -0.50463 0.00000 0.00000 0.00000 1.00926 0.00000 0.00000 1.00926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.875 0.000 0.000 444.875 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 918.191 0.000 0.000 918.191 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749066E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749066E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126574E-02 :DEN : DENSITY INTEGRALS = -15949.620726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84268 v5,v5c,v5x -1.20944 -0.39501 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170077 -3.3170077 -3.3119016 -3.3119016 -3.3020931 :EIG00006: -3.3009439 -1.6921219 -1.6746781 -0.7685269 -0.6609642 :EIG00011: -0.5038253 -0.5038253 -0.4789914 -0.4687970 -0.4687970 :EIG00016: -0.3802638 -0.2201898 -0.1127523 0.2688448 0.3089815 :EIG00021: 0.3139853 0.3300693 0.3300693 0.3445982 0.3445982 :EIG00026: 0.3574672 0.4023024 0.4070236 0.4070236 0.4516457 :EIG00031: 0.4516457 0.5191257 0.5518985 0.5822159 0.5868437 :EIG00036: 0.5868437 0.6065648 0.7365440 0.7878642 0.8012498 :EIG00041: 0.8012498 0.8121058 0.8758724 0.8794479 0.8886275 :EIG00046: 0.8886275 0.8982294 0.8982294 0.8999857 0.9016920 :EIG00051: 0.9100499 0.9100499 0.9148097 0.9187849 0.9233483 :EIG00056: 0.9233483 0.9544381 0.9732183 0.9995086 1.0321631 :EIG00061: 1.0551171 1.0894480 1.1237911 1.1237911 1.1243395 :EIG00066: 1.1297701 1.1297701 1.2247417 1.2977969 1.2977969 :EIG00071: 1.3100802 1.3894525 1.4506477 1.4506477 1.4804862 :EIG00076: 1.5034536 1.5181985 1.5726608 1.6783093 1.6783093 :EIG00081: 1.7023348 1.7505237 1.7505237 1.9064680 1.9473838 :EIG00086: 1.9473838 1.9628344 1.9911269 1.9911269 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449710 2.00000000 :BAN00029: 29 0.402326 0.452488 2.00000000 :BAN00030: 30 0.424961 0.463649 2.00000000 :BAN00031: 31 0.451646 0.479599 2.00000000 :BAN00032: 32 0.466203 0.525094 2.00000000 :BAN00033: 33 0.492478 0.551898 2.00000000 :BAN00034: 34 0.494834 0.587242 1.99763443 :BAN00035: 35 0.523022 0.587242 1.99487734 :BAN00036: 36 0.532007 0.600316 1.77810979 :BAN00037: 37 0.551580 0.708642 0.12214222 :BAN00038: 38 0.553269 0.738222 0.10723622 :BAN00039: 39 0.629299 0.789132 0.00000000 :BAN00040: 40 0.629720 0.801250 0.00000000 :BAN00041: 41 0.792176 0.876203 0.00000000 :BAN00042: 42 0.812106 0.877513 0.00000000 :BAN00043: 43 0.856332 0.883550 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.763013 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4332 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5005 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462639 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301605 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446702 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7159 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985334 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383932772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212124615 Ry :2S 001: 2S -59.139423087 Ry :2PP001: 2P* -50.841424696 Ry :2P 001: 2P -49.924018194 Ry :3S 001: 3S -5.803618675 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.542 0.000 0.000 -400.542 :1S 002: 1S -152.082977898 Ry :2S 002: 2S -11.711660419 Ry :2PP002: 2P* -8.117075770 Ry :2P 002: 2P -8.049757947 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508518637 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.575 0.000 0.000 -790.575 :1S 004: 1S -2844.632580873 Ry :2S 004: 2S -451.616782632 Ry :2PP004: 2P* -425.831082220 Ry :2P 004: 2P -395.465732437 Ry :3S 004: 3S -95.621706463 Ry :3PP004: 3P* -84.755742853 Ry :3P 004: 3P -78.837262379 Ry :3DD004: 3D* -59.815411360 Ry :3D 004: 3D -58.549254304 Ry :4S 004: 4S -18.327852509 Ry :4PP004: 4P* -14.331063086 Ry :4P 004: 4P -13.073325240 Ry :4DD004: 4D* -6.524982901 Ry :4D 004: 4D -6.306879909 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176399 0.000000 14883.140180 14889.316579 :RTO002: 2 12.233346 0.000000 2355.954991 2368.188337 :RTO003: 3 15.205480 0.000000 304.047026 319.252506 :RTO004: 4 321.399560 0.000000 350518.774177 350840.173737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031603 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188922 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001232 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003670 :DIS : CHARGE DISTANCE ( 0.0031364 for atom 1 spin 1) 0.0010689 :BIG check (qbig,qrms,qtot) 0.105D-02 0.114D-02 0.107D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74061 DISTAN 0.965D-03 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.137D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.191D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 15.7003 Expected 0.9993 Next 0.0533 All 18.7674 :INFO : Bounds 0.500D-01 0.200D+00 0.188D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.460 RED 15.700 PRED 0.999 NEXT 0.053 :INFO : DMIXM and Projections 0.500D-01 0.533D-01 :DIRP : |BROYD|= 0.520D-04 |PRATT|= 0.180D-03 ANGLE= 72.3 DEGREES :DIRB : |BROYD|= 0.938D-04 |PRATT|= 0.177D-02 ANGLE= 92.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188924 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.333 0.000 0.000 44.333 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 44.333 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 44.333000000 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 -------- --------- :ITE226:226. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.38489 *10**21 V / m**2 V20 TOT/SRF= 1.19935 -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 -0.69245 0.00000 0.00000 -0.69245 0.00000 0.00000 0.00000 -0.69245 0.00000 0.00000 -0.69245 0.00000 0.00000 0.00000 1.38489 0.00000 0.00000 1.38489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53717 *10**21 V / m**2 V20 TOT/SRF= -0.46520 -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 0.26859 0.00000 0.00000 0.26859 0.00000 0.00000 0.00000 0.26859 0.00000 0.00000 0.26859 0.00000 0.00000 0.00000 -0.53717 0.00000 0.00000 -0.53717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66555E+00 :EFG003: EFG = 1.22594 *10**21 V / m**2 V20 TOT/SRF= 1.06169 -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 -0.61297 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 = 0.10362E+00 :EFG004: EFG = 1.00930 *10**21 V / m**2 V20 TOT/SRF= 0.87408 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50465 0.00000 0.00000 -0.50465 0.00000 0.00000 0.00000 -0.50465 0.00000 0.00000 -0.50465 0.00000 0.00000 0.00000 1.00930 0.00000 0.00000 1.00930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.868 0.000 0.000 444.868 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.169 0.000 0.000 918.169 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832164E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832164E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749062E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126571E-02 :DEN : DENSITY INTEGRALS = -15949.620261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84268 v5,v5c,v5x -1.20944 -0.39501 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170078 -3.3170078 -3.3119018 -3.3119018 -3.3020938 :EIG00006: -3.3009447 -1.6921230 -1.6746793 -0.7685270 -0.6609641 :EIG00011: -0.5038259 -0.5038259 -0.4789922 -0.4687978 -0.4687978 :EIG00016: -0.3802644 -0.2201906 -0.1127531 0.2688446 0.3089807 :EIG00021: 0.3139853 0.3300693 0.3300693 0.3445977 0.3445977 :EIG00026: 0.3574669 0.4023021 0.4070230 0.4070230 0.4516457 :EIG00031: 0.4516457 0.5191251 0.5518982 0.5822153 0.5868432 :EIG00036: 0.5868432 0.6065646 0.7365433 0.7878635 0.8012493 :EIG00041: 0.8012493 0.8121046 0.8758720 0.8794458 0.8886252 :EIG00046: 0.8886252 0.8982271 0.8982271 0.8999834 0.9016900 :EIG00051: 0.9100474 0.9100474 0.9148091 0.9187827 0.9233459 :EIG00056: 0.9233459 0.9544378 0.9732162 0.9995080 1.0321615 :EIG00061: 1.0551167 1.0894475 1.1237905 1.1237905 1.1243390 :EIG00066: 1.1297695 1.1297695 1.2247417 1.2977964 1.2977964 :EIG00071: 1.3100798 1.3894520 1.4506471 1.4506471 1.4804857 :EIG00076: 1.5034532 1.5181978 1.5726605 1.6783087 1.6783087 :EIG00081: 1.7023343 1.7505234 1.7505234 1.9064675 1.9473836 :EIG00086: 1.9473836 1.9628341 1.9911264 1.9911264 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449709 2.00000000 :BAN00029: 29 0.402326 0.452487 2.00000000 :BAN00030: 30 0.424960 0.463649 2.00000000 :BAN00031: 31 0.451646 0.479598 2.00000000 :BAN00032: 32 0.466203 0.525093 2.00000000 :BAN00033: 33 0.492478 0.551898 2.00000000 :BAN00034: 34 0.494833 0.587241 1.99763431 :BAN00035: 35 0.523022 0.587241 1.99487709 :BAN00036: 36 0.532006 0.600315 1.77811187 :BAN00037: 37 0.551580 0.708641 0.12214128 :BAN00038: 38 0.553269 0.738221 0.10723544 :BAN00039: 39 0.629299 0.789131 0.00000000 :BAN00040: 40 0.629720 0.801249 0.00000000 :BAN00041: 41 0.792175 0.876201 0.00000000 :BAN00042: 42 0.812105 0.877511 0.00000000 :BAN00043: 43 0.856330 0.883548 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.762868 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4332 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5005 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462676 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301598 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446704 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7159 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985315 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383965905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212122286 Ry :2S 001: 2S -59.139422103 Ry :2PP001: 2P* -50.841423535 Ry :2P 001: 2P -49.924017049 Ry :3S 001: 3S -5.803618989 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.536 0.000 0.000 -400.536 :1S 002: 1S -152.082981365 Ry :2S 002: 2S -11.711663084 Ry :2PP002: 2P* -8.117078494 Ry :2P 002: 2P -8.049760667 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508520625 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.557 0.000 0.000 -790.557 :1S 004: 1S -2844.632585687 Ry :2S 004: 2S -451.616787419 Ry :2PP004: 2P* -425.831087005 Ry :2P 004: 2P -395.465737223 Ry :3S 004: 3S -95.621711168 Ry :3PP004: 3P* -84.755747566 Ry :3P 004: 3P -78.837267076 Ry :3DD004: 3D* -59.815416084 Ry :3D 004: 3D -58.549259024 Ry :4S 004: 4S -18.327856260 Ry :4PP004: 4P* -14.331066770 Ry :4P 004: 4P -13.073328840 Ry :4DD004: 4D* -6.524986304 Ry :4D 004: 4D -6.306883283 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176401 0.000000 14883.140161 14889.316563 :RTO002: 2 12.233352 0.000000 2355.954995 2368.188347 :RTO003: 3 15.205485 0.000000 304.047028 319.252513 :RTO004: 4 321.399689 0.000000 350518.774242 350840.173931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190346 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188924 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001249 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003699 :DIS : CHARGE DISTANCE ( 0.0031375 for atom 1 spin 1) 0.0010705 :BIG check (qbig,qrms,qtot) 0.105D-02 0.114D-02 0.107D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74064 DISTAN 0.961D-03 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.137D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9982 Expected 0.0533 Next 0.0170 All 1.0005 :INFO : Bounds 0.500D-01 0.200D+00 0.589D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.998 PRED 0.053 NEXT 0.017 :INFO : DMIXM and Projections 0.500D-01 0.170D-01 :DIRP : |BROYD|= 0.801D-03 |PRATT|= 0.186D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.178D-02 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025157 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188896 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.332 0.000 0.000 44.332 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 44.332 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 44.332000000 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 -------- --------- :ITE227:227. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40037 *10**21 V / m**2 V20 TOT/SRF= 1.21276 -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 -0.70019 0.00000 0.00000 -0.70019 0.00000 0.00000 0.00000 -0.70019 0.00000 0.00000 -0.70019 0.00000 0.00000 0.00000 1.40037 0.00000 0.00000 1.40037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54396 *10**21 V / m**2 V20 TOT/SRF= -0.47108 -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 0.27198 0.00000 0.00000 0.27198 0.00000 0.00000 0.00000 0.27198 0.00000 0.00000 0.27198 0.00000 0.00000 0.00000 -0.54396 0.00000 0.00000 -0.54396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66553E+00 :EFG003: EFG = 1.22542 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -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 -0.61271 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 1.22542 0.00000 0.00000 1.22542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00826 *10**21 V / m**2 V20 TOT/SRF= 0.87318 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50413 0.00000 0.00000 -0.50413 0.00000 0.00000 0.00000 -0.50413 0.00000 0.00000 -0.50413 0.00000 0.00000 0.00000 1.00826 0.00000 0.00000 1.00826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.929 0.000 0.000 444.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.471 0.000 0.000 918.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126640E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126640E-02 :DEN : DENSITY INTEGRALS = -15949.626986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20942 -0.39499 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170010 -3.3170010 -3.3118950 -3.3118950 -3.3020829 :EIG00006: -3.3009337 -1.6921069 -1.6746623 -0.7685262 -0.6609665 :EIG00011: -0.5038166 -0.5038166 -0.4789805 -0.4687869 -0.4687869 :EIG00016: -0.3802551 -0.2201781 -0.1127414 0.2688485 0.3089918 :EIG00021: 0.3139832 0.3300684 0.3300684 0.3446073 0.3446073 :EIG00026: 0.3574728 0.4023105 0.4070323 0.4070323 0.4516450 :EIG00031: 0.4516450 0.5191350 0.5519078 0.5822255 0.5868535 :EIG00036: 0.5868535 0.6065727 0.7365531 0.7878739 0.8012586 :EIG00041: 0.8012586 0.8121216 0.8758806 0.8794761 0.8886580 :EIG00046: 0.8886580 0.8982601 0.8982601 0.9000170 0.9017191 :EIG00051: 0.9100834 0.9100834 0.9148185 0.9188152 0.9233812 :EIG00056: 0.9233812 0.9544409 0.9732475 0.9995164 1.0321845 :EIG00061: 1.0551223 1.0894555 1.1237996 1.1237996 1.1243457 :EIG00066: 1.1297791 1.1297791 1.2247429 1.2978048 1.2978048 :EIG00071: 1.3100861 1.3894598 1.4506567 1.4506567 1.4804936 :EIG00076: 1.5034609 1.5182081 1.5726637 1.6783176 1.6783176 :EIG00081: 1.7023429 1.7505270 1.7505270 1.9064749 1.9473864 :EIG00086: 1.9473864 1.9628385 1.9911348 1.9911348 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449720 2.00000000 :BAN00029: 29 0.402334 0.452491 2.00000000 :BAN00030: 30 0.424966 0.463650 2.00000000 :BAN00031: 31 0.451645 0.479608 2.00000000 :BAN00032: 32 0.466213 0.525104 2.00000000 :BAN00033: 33 0.492487 0.551908 2.00000000 :BAN00034: 34 0.494844 0.587251 1.99763399 :BAN00035: 35 0.523032 0.587251 1.99487566 :BAN00036: 36 0.532016 0.600326 1.77809626 :BAN00037: 37 0.551588 0.708651 0.12215083 :BAN00038: 38 0.553277 0.738231 0.10724326 :BAN00039: 39 0.629308 0.789141 0.00000000 :BAN00040: 40 0.629729 0.801259 0.00000000 :BAN00041: 41 0.792185 0.876231 0.00000000 :BAN00042: 42 0.812122 0.877538 0.00000000 :BAN00043: 43 0.856354 0.883577 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1132 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5063 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.764071 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5006 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462212 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419038 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301691 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446675 :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 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985475 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383408274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212158999 Ry :2S 001: 2S -59.139436812 Ry :2PP001: 2P* -50.841441152 Ry :2P 001: 2P -49.924034403 Ry :3S 001: 3S -5.803611359 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 -152.082932193 Ry :2S 002: 2S -11.711624855 Ry :2PP002: 2P* -8.117039468 Ry :2P 002: 2P -8.049721701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508492266 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.794 0.000 0.000 -790.794 :1S 004: 1S -2844.632518556 Ry :2S 004: 2S -451.616720073 Ry :2PP004: 2P* -425.831019828 Ry :2P 004: 2P -395.465669997 Ry :3S 004: 3S -95.621643647 Ry :3PP004: 3P* -84.755679989 Ry :3P 004: 3P -78.837199675 Ry :3DD004: 3D* -59.815348475 Ry :3D 004: 3D -58.549191447 Ry :4S 004: 4S -18.327801525 Ry :4PP004: 4P* -14.331012999 Ry :4P 004: 4P -13.073276260 Ry :4DD004: 4D* -6.524936567 Ry :4D 004: 4D -6.306833979 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176347 0.000000 14883.140489 14889.316836 :RTO002: 2 12.233275 0.000000 2355.954955 2368.188230 :RTO003: 3 15.205418 0.000000 304.046990 319.252408 :RTO004: 4 321.397778 0.000000 350518.773529 350840.171306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7228742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190379 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188896 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001125 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003356 :DIS : CHARGE DISTANCE ( 0.0031344 for atom 1 spin 1) 0.0010584 :BIG check (qbig,qrms,qtot) 0.104D-02 0.114D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74020 DISTAN 0.103D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.136D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.552D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0362 Expected 0.0170 Next 0.0156 All 0.9966 :INFO : Bounds 0.502D-01 0.200D+00 0.639D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 1.036 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.502D-01 0.156D-01 :DIRP : |BROYD|= 0.357D-04 |PRATT|= 0.207D-03 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.537D-04 |PRATT|= 0.178D-02 ANGLE= 84.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025143 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.339 0.000 0.000 44.339 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.677 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.339 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.677000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40123 *10**21 V / m**2 V20 TOT/SRF= 1.21350 -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 -0.70061 0.00000 0.00000 -0.70061 0.00000 0.00000 0.00000 -0.70061 0.00000 0.00000 -0.70061 0.00000 0.00000 0.00000 1.40123 0.00000 0.00000 1.40123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54420 *10**21 V / m**2 V20 TOT/SRF= -0.47129 -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 0.27210 0.00000 0.00000 0.27210 0.00000 0.00000 0.00000 0.27210 0.00000 0.00000 0.27210 0.00000 0.00000 0.00000 -0.54420 0.00000 0.00000 -0.54420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66553E+00 :EFG003: EFG = 1.22542 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -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 -0.61271 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 1.22542 0.00000 0.00000 1.22542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00815 *10**21 V / m**2 V20 TOT/SRF= 0.87308 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50407 0.00000 0.00000 -0.50407 0.00000 0.00000 0.00000 -0.50407 0.00000 0.00000 -0.50407 0.00000 0.00000 0.00000 1.00815 0.00000 0.00000 1.00815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.937 0.000 0.000 444.937 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 918.433 0.000 0.000 918.433 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749139E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749139E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126651E-02 :DEN : DENSITY INTEGRALS = -15949.626642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20942 -0.39499 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170021 -3.3170021 -3.3118961 -3.3118961 -3.3020846 :EIG00006: -3.3009355 -1.6921066 -1.6746621 -0.7685256 -0.6609658 :EIG00011: -0.5038162 -0.5038162 -0.4789803 -0.4687866 -0.4687866 :EIG00016: -0.3802549 -0.2201789 -0.1127423 0.2688486 0.3089912 :EIG00021: 0.3139839 0.3300689 0.3300689 0.3446063 0.3446063 :EIG00026: 0.3574727 0.4023096 0.4070314 0.4070314 0.4516456 :EIG00031: 0.4516456 0.5191338 0.5519069 0.5822246 0.5868524 :EIG00036: 0.5868524 0.6065717 0.7365529 0.7878735 0.8012577 :EIG00041: 0.8012577 0.8121213 0.8758797 0.8794759 0.8886577 :EIG00046: 0.8886577 0.8982597 0.8982597 0.9000166 0.9017187 :EIG00051: 0.9100830 0.9100830 0.9148182 0.9188149 0.9233808 :EIG00056: 0.9233808 0.9544413 0.9732471 0.9995166 1.0321841 :EIG00061: 1.0551227 1.0894554 1.1237994 1.1237994 1.1243458 :EIG00066: 1.1297791 1.1297791 1.2247430 1.2978047 1.2978047 :EIG00071: 1.3100861 1.3894596 1.4506565 1.4506565 1.4804928 :EIG00076: 1.5034602 1.5182078 1.5726639 1.6783174 1.6783174 :EIG00081: 1.7023423 1.7505272 1.7505272 1.9064747 1.9473863 :EIG00086: 1.9473863 1.9628384 1.9911345 1.9911345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449719 2.00000000 :BAN00029: 29 0.402333 0.452491 2.00000000 :BAN00030: 30 0.424965 0.463651 2.00000000 :BAN00031: 31 0.451646 0.479607 2.00000000 :BAN00032: 32 0.466212 0.525102 2.00000000 :BAN00033: 33 0.492487 0.551907 2.00000000 :BAN00034: 34 0.494843 0.587250 1.99763444 :BAN00035: 35 0.523031 0.587250 1.99487697 :BAN00036: 36 0.532015 0.600325 1.77809603 :BAN00037: 37 0.551588 0.708650 0.12215018 :BAN00038: 38 0.553276 0.738230 0.10724238 :BAN00039: 39 0.629307 0.789141 0.00000000 :BAN00040: 40 0.629728 0.801258 0.00000000 :BAN00041: 41 0.792184 0.876230 0.00000000 :BAN00042: 42 0.812121 0.877538 0.00000000 :BAN00043: 43 0.856353 0.883577 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5063 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.763836 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5006 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462199 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419037 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301695 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446675 :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 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985494 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383434342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212161924 Ry :2S 001: 2S -59.139439072 Ry :2PP001: 2P* -50.841443503 Ry :2P 001: 2P -49.924036746 Ry :3S 001: 3S -5.803612704 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.594 0.000 0.000 -400.594 :1S 002: 1S -152.082934365 Ry :2S 002: 2S -11.711626275 Ry :2PP002: 2P* -8.117040953 Ry :2P 002: 2P -8.049723183 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508492345 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.760 0.000 0.000 -790.760 :1S 004: 1S -2844.632523486 Ry :2S 004: 2S -451.616724332 Ry :2PP004: 2P* -425.831024239 Ry :2P 004: 2P -395.465674355 Ry :3S 004: 3S -95.621646511 Ry :3PP004: 3P* -84.755682923 Ry :3P 004: 3P -78.837202535 Ry :3DD004: 3D* -59.815351532 Ry :3D 004: 3D -58.549194480 Ry :4S 004: 4S -18.327802727 Ry :4PP004: 4P* -14.331014146 Ry :4P 004: 4P -13.073277324 Ry :4DD004: 4D* -6.524937490 Ry :4D 004: 4D -6.306834876 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176347 0.000000 14883.140499 14889.316845 :RTO002: 2 12.233281 0.000000 2355.954965 2368.188247 :RTO003: 3 15.205420 0.000000 304.046991 319.252411 :RTO004: 4 321.397810 0.000000 350518.773796 350840.171606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7228652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031492 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190370 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025143 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003345 :DIS : CHARGE DISTANCE ( 0.0031291 for atom 1 spin 1) 0.0010572 :BIG check (qbig,qrms,qtot) 0.104D-02 0.114D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74016 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.136D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0000 Expected 0.0156 Next 0.0094 All 0.9983 :INFO : Bounds 0.503D-01 0.200D+00 0.106D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 1.000 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.503D-01 0.944D-02 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.216D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.178D-02 ANGLE= 83.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188877 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.343 0.000 0.000 44.343 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 44.343 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 44.343000000 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 -------- --------- :ITE229:229. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40555 *10**21 V / m**2 V20 TOT/SRF= 1.21724 -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 -0.70278 0.00000 0.00000 -0.70278 0.00000 0.00000 0.00000 -0.70278 0.00000 0.00000 -0.70278 0.00000 0.00000 0.00000 1.40555 0.00000 0.00000 1.40555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.54518 *10**21 V / m**2 V20 TOT/SRF= -0.47214 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27259 0.00000 0.00000 0.27259 0.00000 0.00000 0.00000 0.27259 0.00000 0.00000 0.27259 0.00000 0.00000 0.00000 -0.54518 0.00000 0.00000 -0.54518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22545 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -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 -0.61272 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 = 0.10362E+00 :EFG004: EFG = 1.00754 *10**21 V / m**2 V20 TOT/SRF= 0.87255 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50377 0.00000 0.00000 -0.50377 0.00000 0.00000 0.00000 -0.50377 0.00000 0.00000 -0.50377 0.00000 0.00000 0.00000 1.00754 0.00000 0.00000 1.00754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.975 0.000 0.000 444.975 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4622561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830307E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126713E-02 :DEN : DENSITY INTEGRALS = -15949.624007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20943 -0.39500 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170091 -3.3170091 -3.3119031 -3.3119031 -3.3020964 :EIG00006: -3.3009472 -1.6921069 -1.6746626 -0.7685224 -0.6609612 :EIG00011: -0.5038150 -0.5038150 -0.4789802 -0.4687858 -0.4687858 :EIG00016: -0.3802544 -0.2201843 -0.1127478 0.2688489 0.3089865 :EIG00021: 0.3139881 0.3300720 0.3300720 0.3445999 0.3445999 :EIG00026: 0.3574718 0.4023035 0.4070257 0.4070257 0.4516491 :EIG00031: 0.4516491 0.5191257 0.5519008 0.5822187 0.5868447 :EIG00036: 0.5868447 0.6065657 0.7365514 0.7878702 0.8012517 :EIG00041: 0.8012517 0.8121181 0.8758742 0.8794722 0.8886530 :EIG00046: 0.8886530 0.8982542 0.8982542 0.9000113 0.9017141 :EIG00051: 0.9100771 0.9100771 0.9148152 0.9188102 0.9233755 :EIG00056: 0.9233755 0.9544430 0.9732413 0.9995169 1.0321796 :EIG00061: 1.0551244 1.0894537 1.1237978 1.1237978 1.1243459 :EIG00066: 1.1297782 1.1297782 1.2247430 1.2978032 1.2978032 :EIG00071: 1.3100855 1.3894574 1.4506551 1.4506551 1.4804876 :EIG00076: 1.5034558 1.5182050 1.5726648 1.6783154 1.6783154 :EIG00081: 1.7023381 1.7505276 1.7505276 1.9064730 1.9473859 :EIG00086: 1.9473859 1.9628373 1.9911322 1.9911322 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449714 2.00000000 :BAN00029: 29 0.402327 0.452492 2.00000000 :BAN00030: 30 0.424963 0.463654 2.00000000 :BAN00031: 31 0.451649 0.479600 2.00000000 :BAN00032: 32 0.466205 0.525094 2.00000000 :BAN00033: 33 0.492482 0.551901 2.00000000 :BAN00034: 34 0.494836 0.587243 1.99763730 :BAN00035: 35 0.523023 0.587243 1.99488525 :BAN00036: 36 0.532008 0.600320 1.77809885 :BAN00037: 37 0.551583 0.708646 0.12214526 :BAN00038: 38 0.553271 0.738229 0.10723611 :BAN00039: 39 0.629300 0.789136 0.00000000 :BAN00040: 40 0.629721 0.801252 0.00000000 :BAN00041: 41 0.792179 0.876227 0.00000000 :BAN00042: 42 0.812118 0.877534 0.00000000 :BAN00043: 43 0.856349 0.883572 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.762198 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5006 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462158 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301710 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446674 :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 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985596 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383641373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212176042 Ry :2S 001: 2S -59.139451207 Ry :2PP001: 2P* -50.841455917 Ry :2P 001: 2P -49.924049135 Ry :3S 001: 3S -5.803621439 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.614 0.000 0.000 -400.614 :1S 002: 1S -152.082950276 Ry :2S 002: 2S -11.711636884 Ry :2PP002: 2P* -8.117052009 Ry :2P 002: 2P -8.049734219 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508495109 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.549 0.000 0.000 -790.549 :1S 004: 1S -2844.632559015 Ry :2S 004: 2S -451.616755891 Ry :2PP004: 2P* -425.831056683 Ry :2P 004: 2P -395.465706487 Ry :3S 004: 3S -95.621669751 Ry :3PP004: 3P* -84.755706586 Ry :3P 004: 3P -78.837225738 Ry :3DD004: 3D* -59.815375938 Ry :3D 004: 3D -58.549218727 Ry :4S 004: 4S -18.327814900 Ry :4PP004: 4P* -14.331025910 Ry :4P 004: 4P -13.073288485 Ry :4DD004: 4D* -6.524947556 Ry :4D 004: 4D -6.306844749 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176350 0.000000 14883.140528 14889.316878 :RTO002: 2 12.233320 0.000000 2355.955030 2368.188350 :RTO003: 3 15.205433 0.000000 304.047004 319.252436 :RTO004: 4 321.398168 0.000000 350518.775485 350840.173652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7228024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190310 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025054 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188877 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003311 :DIS : CHARGE DISTANCE ( 0.0030954 for atom 1 spin 1) 0.0010497 :BIG check (qbig,qrms,qtot) 0.103D-02 0.113D-02 0.105D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73998 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.135D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9976 Expected 0.0094 Next 0.0086 All 0.9896 :INFO : Bounds 0.508D-01 0.200D+00 0.117D+02 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 0.998 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.508D-01 0.857D-02 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.228D-03 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.337D-04 |PRATT|= 0.178D-02 ANGLE= 82.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188876 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.361 0.000 0.000 44.361 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 44.361 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 44.361000000 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 -------- --------- :ITE230:230. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40595 *10**21 V / m**2 V20 TOT/SRF= 1.21759 -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 -0.70298 0.00000 0.00000 -0.70298 0.00000 0.00000 0.00000 -0.70298 0.00000 0.00000 -0.70298 0.00000 0.00000 0.00000 1.40595 0.00000 0.00000 1.40595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.54524 *10**21 V / m**2 V20 TOT/SRF= -0.47219 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27262 0.00000 0.00000 0.27262 0.00000 0.00000 0.00000 0.27262 0.00000 0.00000 0.27262 0.00000 0.00000 0.00000 -0.54524 0.00000 0.00000 -0.54524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22544 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -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 -0.61272 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 1.22544 0.00000 0.00000 1.22544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10362E+00 :EFG004: EFG = 1.00754 *10**21 V / m**2 V20 TOT/SRF= 0.87256 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50377 0.00000 0.00000 -0.50377 0.00000 0.00000 0.00000 -0.50377 0.00000 0.00000 -0.50377 0.00000 0.00000 0.00000 1.00754 0.00000 0.00000 1.00754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.975 0.000 0.000 444.975 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.200 0.000 0.000 918.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749199E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126720E-02 :DEN : DENSITY INTEGRALS = -15949.623828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20943 -0.39500 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170092 -3.3170092 -3.3119032 -3.3119032 -3.3020972 :EIG00006: -3.3009480 -1.6921075 -1.6746632 -0.7685227 -0.6609616 :EIG00011: -0.5038154 -0.5038154 -0.4789807 -0.4687863 -0.4687863 :EIG00016: -0.3802548 -0.2201843 -0.1127477 0.2688488 0.3089864 :EIG00021: 0.3139878 0.3300717 0.3300717 0.3445997 0.3445997 :EIG00026: 0.3574717 0.4023034 0.4070256 0.4070256 0.4516487 :EIG00031: 0.4516487 0.5191252 0.5519008 0.5822184 0.5868444 :EIG00036: 0.5868444 0.6065656 0.7365513 0.7878698 0.8012515 :EIG00041: 0.8012515 0.8121176 0.8758742 0.8794712 0.8886520 :EIG00046: 0.8886520 0.8982533 0.8982533 0.9000103 0.9017134 :EIG00051: 0.9100761 0.9100761 0.9148151 0.9188093 0.9233744 :EIG00056: 0.9233744 0.9544428 0.9732404 0.9995165 1.0321789 :EIG00061: 1.0551240 1.0894535 1.1237977 1.1237977 1.1243458 :EIG00066: 1.1297779 1.1297779 1.2247428 1.2978030 1.2978030 :EIG00071: 1.3100852 1.3894573 1.4506550 1.4506550 1.4804876 :EIG00076: 1.5034558 1.5182051 1.5726647 1.6783153 1.6783153 :EIG00081: 1.7023380 1.7505275 1.7505275 1.9064729 1.9473859 :EIG00086: 1.9473859 1.9628372 1.9911321 1.9911321 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449714 2.00000000 :BAN00029: 29 0.402327 0.452492 2.00000000 :BAN00030: 30 0.424963 0.463653 2.00000000 :BAN00031: 31 0.451649 0.479600 2.00000000 :BAN00032: 32 0.466204 0.525094 2.00000000 :BAN00033: 33 0.492481 0.551901 2.00000000 :BAN00034: 34 0.494835 0.587243 1.99763783 :BAN00035: 35 0.523023 0.587243 1.99488665 :BAN00036: 36 0.532008 0.600319 1.77810957 :BAN00037: 37 0.551583 0.708645 0.12214565 :BAN00038: 38 0.553271 0.738228 0.10723626 :BAN00039: 39 0.629300 0.789135 0.00000000 :BAN00040: 40 0.629721 0.801252 0.00000000 :BAN00041: 41 0.792178 0.876226 0.00000000 :BAN00042: 42 0.812118 0.877533 0.00000000 :BAN00043: 43 0.856348 0.883571 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.761995 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5006 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462157 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301707 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446675 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985604 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383662249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212175182 Ry :2S 001: 2S -59.139450939 Ry :2PP001: 2P* -50.841455567 Ry :2P 001: 2P -49.924048793 Ry :3S 001: 3S -5.803621800 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.613 0.000 0.000 -400.613 :1S 002: 1S -152.082950140 Ry :2S 002: 2S -11.711636543 Ry :2PP002: 2P* -8.117051688 Ry :2P 002: 2P -8.049733897 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508496025 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.556 0.000 0.000 -790.556 :1S 004: 1S -2844.632561173 Ry :2S 004: 2S -451.616758016 Ry :2PP004: 2P* -425.831058815 Ry :2P 004: 2P -395.465708616 Ry :3S 004: 3S -95.621671770 Ry :3PP004: 3P* -84.755708612 Ry :3P 004: 3P -78.837227753 Ry :3DD004: 3D* -59.815377975 Ry :3D 004: 3D -58.549220762 Ry :4S 004: 4S -18.327816466 Ry :4PP004: 4P* -14.331027447 Ry :4P 004: 4P -13.073289987 Ry :4DD004: 4D* -6.524948979 Ry :4D 004: 4D -6.306846159 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176351 0.000000 14883.140516 14889.316867 :RTO002: 2 12.233318 0.000000 2355.955032 2368.188350 :RTO003: 3 15.205434 0.000000 304.047004 319.252438 :RTO004: 4 321.398209 0.000000 350518.775550 350840.173759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031486 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188876 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001099 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003317 :DIS : CHARGE DISTANCE ( 0.0030925 for atom 1 spin 1) 0.0010488 :BIG check (qbig,qrms,qtot) 0.103D-02 0.112D-02 0.105D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73996 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.135D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.211D+01 :INFO : Block 5 0.163D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9998 Expected 0.0086 Next 0.0032 All 0.9991 :INFO : Bounds 0.508D-01 0.200D+00 0.315D+02 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 1.000 PRED 0.009 NEXT 0.003 :INFO : DMIXM and Projections 0.508D-01 0.317D-02 :DIRP : |BROYD|= 0.853D-04 |PRATT|= 0.238D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.178D-02 ANGLE= 83.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188881 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.362 0.000 0.000 44.362 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 44.362 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 44.362000000 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 -------- --------- :ITE231:231. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40710 *10**21 V / m**2 V20 TOT/SRF= 1.21858 -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 -0.70355 0.00000 0.00000 -0.70355 0.00000 0.00000 0.00000 -0.70355 0.00000 0.00000 -0.70355 0.00000 0.00000 0.00000 1.40710 0.00000 0.00000 1.40710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54520 *10**21 V / m**2 V20 TOT/SRF= -0.47216 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27260 0.00000 0.00000 0.27260 0.00000 0.00000 0.00000 0.27260 0.00000 0.00000 0.27260 0.00000 0.00000 0.00000 -0.54520 0.00000 0.00000 -0.54520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22542 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -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 -0.61271 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 1.22542 0.00000 0.00000 1.22542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00782 *10**21 V / m**2 V20 TOT/SRF= 0.87280 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 1.00782 0.00000 0.00000 1.00782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.959 0.000 0.000 444.959 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 918.356 0.000 0.000 918.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749223E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749223E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126745E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126745E-02 :DEN : DENSITY INTEGRALS = -15949.623617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20943 -0.39500 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170079 -3.3170079 -3.3119019 -3.3119019 -3.3020990 :EIG00006: -3.3009499 -1.6921114 -1.6746670 -0.7685260 -0.6609653 :EIG00011: -0.5038190 -0.5038190 -0.4789837 -0.4687898 -0.4687898 :EIG00016: -0.3802576 -0.2201824 -0.1127449 0.2688480 0.3089874 :EIG00021: 0.3139845 0.3300688 0.3300688 0.3446005 0.3446005 :EIG00026: 0.3574712 0.4023048 0.4070269 0.4070269 0.4516452 :EIG00031: 0.4516452 0.5191245 0.5519025 0.5822181 0.5868446 :EIG00036: 0.5868446 0.6065671 0.7365513 0.7878684 0.8012525 :EIG00041: 0.8012525 0.8121154 0.8758760 0.8794658 0.8886469 :EIG00046: 0.8886469 0.8982490 0.8982490 0.9000057 0.9017098 :EIG00051: 0.9100713 0.9100713 0.9148150 0.9188047 0.9233691 :EIG00056: 0.9233691 0.9544404 0.9732363 0.9995141 1.0321760 :EIG00061: 1.0551211 1.0894522 1.1237972 1.1237972 1.1243448 :EIG00066: 1.1297763 1.1297763 1.2247419 1.2978022 1.2978022 :EIG00071: 1.3100835 1.3894574 1.4506549 1.4506549 1.4804895 :EIG00076: 1.5034577 1.5182062 1.5726635 1.6783150 1.6783150 :EIG00081: 1.7023389 1.7505262 1.7505262 1.9064724 1.9473857 :EIG00086: 1.9473857 1.9628368 1.9911322 1.9911322 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449714 2.00000000 :BAN00029: 29 0.402329 0.452490 2.00000000 :BAN00030: 30 0.424962 0.463650 2.00000000 :BAN00031: 31 0.451645 0.479600 2.00000000 :BAN00032: 32 0.466205 0.525093 2.00000000 :BAN00033: 33 0.492482 0.551903 2.00000000 :BAN00034: 34 0.494835 0.587243 1.99763697 :BAN00035: 35 0.523024 0.587243 1.99488460 :BAN00036: 36 0.532008 0.600319 1.77810749 :BAN00037: 37 0.551584 0.708646 0.12214010 :BAN00038: 38 0.553272 0.738229 0.10723083 :BAN00039: 39 0.629301 0.789136 0.00000000 :BAN00040: 40 0.629722 0.801253 0.00000000 :BAN00041: 41 0.792179 0.876221 0.00000000 :BAN00042: 42 0.812115 0.877529 0.00000000 :BAN00043: 43 0.856345 0.883567 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.761131 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5005 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462170 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301679 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446679 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985622 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383737729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212163624 Ry :2S 001: 2S -59.139444618 Ry :2PP001: 2P* -50.841448527 Ry :2P 001: 2P -49.924041817 Ry :3S 001: 3S -5.803621484 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.599 0.000 0.000 -400.599 :1S 002: 1S -152.082943520 Ry :2S 002: 2S -11.711630438 Ry :2PP002: 2P* -8.117045560 Ry :2P 002: 2P -8.049727772 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508500943 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.685 0.000 0.000 -790.685 :1S 004: 1S -2844.632561545 Ry :2S 004: 2S -451.616759849 Ry :2PP004: 2P* -425.831060313 Ry :2P 004: 2P -395.465710231 Ry :3S 004: 3S -95.621676382 Ry :3PP004: 3P* -84.755713094 Ry :3P 004: 3P -78.837232356 Ry :3DD004: 3D* -59.815382224 Ry :3D 004: 3D -58.549225057 Ry :4S 004: 4S -18.327822459 Ry :4PP004: 4P* -14.331033408 Ry :4P 004: 4P -13.073295939 Ry :4DD004: 4D* -6.524954820 Ry :4D 004: 4D -6.306851991 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176363 0.000000 14883.140412 14889.316775 :RTO002: 2 12.233292 0.000000 2355.955021 2368.188313 :RTO003: 3 15.205437 0.000000 304.047006 319.252444 :RTO004: 4 321.398360 0.000000 350518.775313 350840.173672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190340 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188881 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003363 :DIS : CHARGE DISTANCE ( 0.0030826 for atom 1 spin 1) 0.0010445 :BIG check (qbig,qrms,qtot) 0.103D-02 0.112D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73985 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.134D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.216D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.9986 Expected 0.0032 Next 0.0029 All 0.9972 :INFO : Bounds 0.510D-01 0.200D+00 0.339D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.359 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.510D-01 0.295D-02 :DIRP : |BROYD|= 0.656D-05 |PRATT|= 0.250D-03 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.178D-02 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.360 0.000 0.000 44.360 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.671 0.000 0.000 127.671 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.360 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.360000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.671000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.40713 *10**21 V / m**2 V20 TOT/SRF= 1.21861 -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 -0.70357 0.00000 0.00000 -0.70357 0.00000 0.00000 0.00000 -0.70357 0.00000 0.00000 -0.70357 0.00000 0.00000 0.00000 1.40713 0.00000 0.00000 1.40713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54517 *10**21 V / m**2 V20 TOT/SRF= -0.47213 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27258 0.00000 0.00000 0.27258 0.00000 0.00000 0.00000 0.27258 0.00000 0.00000 0.27258 0.00000 0.00000 0.00000 -0.54517 0.00000 0.00000 -0.54517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22542 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -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 -0.61271 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 1.22542 0.00000 0.00000 1.22542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00784 *10**21 V / m**2 V20 TOT/SRF= 0.87281 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50392 0.00000 0.00000 -0.50392 0.00000 0.00000 0.00000 -0.50392 0.00000 0.00000 -0.50392 0.00000 0.00000 0.00000 1.00784 0.00000 0.00000 1.00784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.958 0.000 0.000 444.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.344 0.000 0.000 918.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126746E-02 :DEN : DENSITY INTEGRALS = -15949.623624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20943 -0.39500 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170084 -3.3170084 -3.3119024 -3.3119024 -3.3020999 :EIG00006: -3.3009507 -1.6921112 -1.6746669 -0.7685257 -0.6609649 :EIG00011: -0.5038188 -0.5038188 -0.4789835 -0.4687896 -0.4687896 :EIG00016: -0.3802574 -0.2201827 -0.1127453 0.2688481 0.3089870 :EIG00021: 0.3139849 0.3300690 0.3300690 0.3446001 0.3446001 :EIG00026: 0.3574712 0.4023043 0.4070266 0.4070266 0.4516455 :EIG00031: 0.4516455 0.5191239 0.5519021 0.5822176 0.5868440 :EIG00036: 0.5868440 0.6065666 0.7365512 0.7878682 0.8012521 :EIG00041: 0.8012521 0.8121154 0.8758757 0.8794660 0.8886471 :EIG00046: 0.8886471 0.8982491 0.8982491 0.9000059 0.9017098 :EIG00051: 0.9100714 0.9100714 0.9148149 0.9188048 0.9233693 :EIG00056: 0.9233693 0.9544406 0.9732364 0.9995142 1.0321760 :EIG00061: 1.0551212 1.0894521 1.1237972 1.1237972 1.1243448 :EIG00066: 1.1297764 1.1297764 1.2247419 1.2978022 1.2978022 :EIG00071: 1.3100835 1.3894573 1.4506549 1.4506549 1.4804892 :EIG00076: 1.5034575 1.5182059 1.5726636 1.6783149 1.6783149 :EIG00081: 1.7023387 1.7505263 1.7505263 1.9064723 1.9473857 :EIG00086: 1.9473857 1.9628368 1.9911320 1.9911320 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449714 2.00000000 :BAN00029: 29 0.402328 0.452490 2.00000000 :BAN00030: 30 0.424962 0.463651 2.00000000 :BAN00031: 31 0.451645 0.479600 2.00000000 :BAN00032: 32 0.466204 0.525092 2.00000000 :BAN00033: 33 0.492481 0.551902 2.00000000 :BAN00034: 34 0.494835 0.587242 1.99763708 :BAN00035: 35 0.523023 0.587242 1.99488492 :BAN00036: 36 0.532007 0.600319 1.77810831 :BAN00037: 37 0.551584 0.708646 0.12213951 :BAN00038: 38 0.553272 0.738228 0.10723018 :BAN00039: 39 0.629300 0.789135 0.00000000 :BAN00040: 40 0.629721 0.801252 0.00000000 :BAN00041: 41 0.792179 0.876221 0.00000000 :BAN00042: 42 0.812115 0.877529 0.00000000 :BAN00043: 43 0.856345 0.883567 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4837 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.761016 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5005 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462175 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446679 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985619 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383749087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212163670 Ry :2S 001: 2S -59.139444996 Ry :2PP001: 2P* -50.841448862 Ry :2P 001: 2P -49.924042156 Ry :3S 001: 3S -5.803622112 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.599 0.000 0.000 -400.599 :1S 002: 1S -152.082944303 Ry :2S 002: 2S -11.711631054 Ry :2PP002: 2P* -8.117046190 Ry :2P 002: 2P -8.049728402 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508500571 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.674 0.000 0.000 -790.674 :1S 004: 1S -2844.632560700 Ry :2S 004: 2S -451.616759142 Ry :2PP004: 2P* -425.831059575 Ry :2P 004: 2P -395.465709504 Ry :3S 004: 3S -95.621675950 Ry :3PP004: 3P* -84.755712649 Ry :3P 004: 3P -78.837231924 Ry :3DD004: 3D* -59.815381755 Ry :3D 004: 3D -58.549224592 Ry :4S 004: 4S -18.327822248 Ry :4PP004: 4P* -14.331033201 Ry :4P 004: 4P -13.073295738 Ry :4DD004: 4D* -6.524954626 Ry :4D 004: 4D -6.306851799 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176365 0.000000 14883.140408 14889.316773 :RTO002: 2 12.233293 0.000000 2355.955022 2368.188316 :RTO003: 3 15.205437 0.000000 304.047006 319.252443 :RTO004: 4 321.398361 0.000000 350518.775271 350840.173632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190332 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438749 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003360 :DIS : CHARGE DISTANCE ( 0.0030798 for atom 1 spin 1) 0.0010435 :BIG check (qbig,qrms,qtot) 0.103D-02 0.112D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73985 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.134D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9992 Expected 0.0029 Next 0.0026 All 0.9991 :INFO : Bounds 0.510D-01 0.200D+00 0.380D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.587 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.510D-01 0.263D-02 :DIRP : |BROYD|= 0.356D-04 |PRATT|= 0.263D-03 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.680D-04 |PRATT|= 0.178D-02 ANGLE= 70.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025105 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188891 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.359 0.000 0.000 44.359 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.670 0.000 0.000 127.670 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.359 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.670000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.40726 *10**21 V / m**2 V20 TOT/SRF= 1.21872 -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 -0.70363 0.00000 0.00000 -0.70363 0.00000 0.00000 0.00000 -0.70363 0.00000 0.00000 -0.70363 0.00000 0.00000 0.00000 1.40726 0.00000 0.00000 1.40726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.54502 *10**21 V / m**2 V20 TOT/SRF= -0.47200 -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 0.27251 0.00000 0.00000 0.27251 0.00000 0.00000 0.00000 0.27251 0.00000 0.00000 0.27251 0.00000 0.00000 0.00000 -0.54502 0.00000 0.00000 -0.54502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22541 *10**21 V / m**2 V20 TOT/SRF= 1.06123 -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 -0.61270 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 = 0.10362E+00 :EFG004: EFG = 1.00793 *10**21 V / m**2 V20 TOT/SRF= 0.87290 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50397 0.00000 0.00000 -0.50397 0.00000 0.00000 0.00000 -0.50397 0.00000 0.00000 -0.50397 0.00000 0.00000 0.00000 1.00793 0.00000 0.00000 1.00793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.965 0.000 0.000 444.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.246 0.000 0.000 918.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126750E-02 :DEN : DENSITY INTEGRALS = -15949.623680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20943 -0.39500 -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 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170126 -3.3170126 -3.3119066 -3.3119066 -3.3021057 :EIG00006: -3.3009566 -1.6921093 -1.6746651 -0.7685231 -0.6609619 :EIG00011: -0.5038169 -0.5038169 -0.4789818 -0.4687878 -0.4687878 :EIG00016: -0.3802559 -0.2201850 -0.1127480 0.2688481 0.3089842 :EIG00021: 0.3139875 0.3300712 0.3300712 0.3445967 0.3445967 :EIG00026: 0.3574707 0.4023006 0.4070238 0.4070238 0.4516480 :EIG00031: 0.4516480 0.5191195 0.5518982 0.5822141 0.5868400 :EIG00036: 0.5868400 0.6065626 0.7365507 0.7878675 0.8012491 :EIG00041: 0.8012491 0.8121160 0.8758730 0.8794682 0.8886490 :EIG00046: 0.8886490 0.8982508 0.8982508 0.9000076 0.9017110 :EIG00051: 0.9100732 0.9100732 0.9148144 0.9188065 0.9233711 :EIG00056: 0.9233711 0.9544421 0.9732372 0.9995153 1.0321765 :EIG00061: 1.0551229 1.0894516 1.1237967 1.1237967 1.1243450 :EIG00066: 1.1297768 1.1297768 1.2247419 1.2978021 1.2978021 :EIG00071: 1.3100838 1.3894568 1.4506543 1.4506543 1.4804869 :EIG00076: 1.5034556 1.5182043 1.5726642 1.6783140 1.6783140 :EIG00081: 1.7023370 1.7505268 1.7505268 1.9064716 1.9473853 :EIG00086: 1.9473853 1.9628365 1.9911313 1.9911313 ******************************************************** :KPT : NUMBER 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 0.449712 2.00000000 :BAN00029: 29 0.402324 0.452491 2.00000000 :BAN00030: 30 0.424961 0.463653 2.00000000 :BAN00031: 31 0.451648 0.479596 2.00000000 :BAN00032: 32 0.466200 0.525088 2.00000000 :BAN00033: 33 0.492478 0.551898 2.00000000 :BAN00034: 34 0.494831 0.587238 1.99763814 :BAN00035: 35 0.523019 0.587238 1.99488781 :BAN00036: 36 0.532003 0.600316 1.77811148 :BAN00037: 37 0.551581 0.708643 0.12213620 :BAN00038: 38 0.553269 0.738228 0.10722637 :BAN00039: 39 0.629296 0.789133 0.00000000 :BAN00040: 40 0.629717 0.801249 0.00000000 :BAN00041: 41 0.792176 0.876223 0.00000000 :BAN00042: 42 0.812116 0.877531 0.00000000 :BAN00043: 43 0.856346 0.883568 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1133 0.0246 2.0955 4.2792 0.0000 1.2466 1.3132 1.0698 2.4838 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2537 0.4005 0.3156 0.4112 6.0234 0.5062 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.760372 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6837 0.0997 0.0103 0.5630 1.1207 0.0000 0.0169 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4103 1.6661 0.4111 0.0983 0.5005 0.0098 0.5088 :VZZ002: EFG INSIDE SPHERE 2 = -0.462189 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419029 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301692 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446675 :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 0.3810 0.1629 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3606 0.3456 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985609 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383829500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212165783 Ry :2S 001: 2S -59.139448777 Ry :2PP001: 2P* -50.841452433 Ry :2P 001: 2P -49.924045746 Ry :3S 001: 3S -5.803626918 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.603 0.000 0.000 -400.603 :1S 002: 1S -152.082950331 Ry :2S 002: 2S -11.711635888 Ry :2PP002: 2P* -8.117051127 Ry :2P 002: 2P -8.049733333 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508497776 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.589 0.000 0.000 -790.589 :1S 004: 1S -2844.632555115 Ry :2S 004: 2S -451.616754255 Ry :2PP004: 2P* -425.831054528 Ry :2P 004: 2P -395.465704513 Ry :3S 004: 3S -95.621672469 Ry :3PP004: 3P* -84.755709098 Ry :3P 004: 3P -78.837228442 Ry :3DD004: 3D* -59.815378083 Ry :3D 004: 3D -58.549220945 Ry :4S 004: 4S -18.327819999 Ry :4PP004: 4P* -14.331030974 Ry :4P 004: 4P -13.073293555 Ry :4DD004: 4D* -6.524952497 Ry :4D 004: 4D -6.306849682 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176374 0.000000 14883.140392 14889.316766 :RTO002: 2 12.233308 0.000000 2355.955031 2368.188339 :RTO003: 3 15.205435 0.000000 304.047007 319.252442 :RTO004: 4 321.398346 0.000000 350518.775045 350840.173391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7227559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031372 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190285 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025105 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188891 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003330 :DIS : CHARGE DISTANCE ( 0.0030591 for atom 1 spin 1) 0.0010364 :BIG check (qbig,qrms,qtot) 0.102D-02 0.111D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73983 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.282D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.283D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.562D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9946 Expected 0.0026 Next 0.3509 All 0.9938 :INFO : Bounds 0.513D-01 0.200D+00 0.285D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 5.620 RED 0.995 PRED 0.003 NEXT 0.351 :INFO : DMIXM and Projections 0.513D-01 0.351D+00 :DIRP : |BROYD|= 0.545D-02 |PRATT|= 0.323D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.932D-02 |PRATT|= 0.179D-02 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189563 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523244 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.362 0.000 0.000 44.362 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.657 0.000 0.000 127.657 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.362 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.362000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.657000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51655E+00 :EFG001: EFG = 1.46127 *10**21 V / m**2 V20 TOT/SRF= 1.26549 -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 -0.73063 0.00000 0.00000 -0.73063 0.00000 0.00000 0.00000 -0.73063 0.00000 0.00000 -0.73063 0.00000 0.00000 0.00000 1.46127 0.00000 0.00000 1.46127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33789E+00 :EFG002: EFG = -0.53662 *10**21 V / m**2 V20 TOT/SRF= -0.46472 -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 0.26831 0.00000 0.00000 0.26831 0.00000 0.00000 0.00000 0.26831 0.00000 0.00000 0.26831 0.00000 0.00000 0.00000 -0.53662 0.00000 0.00000 -0.53662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66590E+00 :EFG003: EFG = 1.22446 *10**21 V / m**2 V20 TOT/SRF= 1.06042 -0.05350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61223 0.00000 0.00000 -0.61223 0.00000 0.00000 0.00000 -0.61223 0.00000 0.00000 -0.61223 0.00000 0.00000 0.00000 1.22446 0.00000 0.00000 1.22446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10385E+00 :EFG004: EFG = 1.01531 *10**21 V / m**2 V20 TOT/SRF= 0.87929 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50766 0.00000 0.00000 -0.50766 0.00000 0.00000 0.00000 -0.50766 0.00000 0.00000 -0.50766 0.00000 0.00000 0.00000 1.01531 0.00000 0.00000 1.01531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.919 0.000 0.000 445.919 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 906.636 0.000 0.000 906.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750144E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750144E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127584E-02 :DEN : DENSITY INTEGRALS = -15949.613300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22484 -0.39548 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61786 0.22484 -0.84270 v5,v5c,v5x -1.20986 -0.39548 -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 0.35850 1.00370 -0.64520 v5,v5c,v5x 0.35850 1.00370 -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)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175319 -3.3175319 -3.3124267 -3.3124267 -3.3028837 :EIG00006: -3.3017350 -1.6919119 -1.6744749 -0.7682463 -0.6606393 :EIG00011: -0.5036081 -0.5036081 -0.4787987 -0.4685915 -0.4685915 :EIG00016: -0.3800895 -0.2204660 -0.1130693 0.2688481 0.3086463 :EIG00021: 0.3142673 0.3303029 0.3303029 0.3441756 0.3441756 :EIG00026: 0.3574078 0.4018536 0.4066826 0.4066826 0.4519085 :EIG00031: 0.4519085 0.5185544 0.5514308 0.5817658 0.5863263 :EIG00036: 0.5863263 0.6060824 0.7364780 0.7877621 0.8008666 :EIG00041: 0.8008666 0.8121608 0.8755469 0.8796808 0.8888243 :EIG00046: 0.8888243 0.8984008 0.8984008 0.9001634 0.9018155 :EIG00051: 0.9102321 0.9102321 0.9147482 0.9189652 0.9235411 :EIG00056: 0.9235411 0.9546092 0.9732895 0.9996293 1.0322024 :EIG00061: 1.0553039 1.0893736 1.1237415 1.1237415 1.1243623 :EIG00066: 1.1298223 1.1298223 1.2247328 1.2977806 1.2977806 :EIG00071: 1.3101020 1.3893890 1.4505844 1.4505844 1.4802059 :EIG00076: 1.5032368 1.5180142 1.5727343 1.6782014 1.6782014 :EIG00081: 1.7021375 1.7505744 1.7505744 1.9063814 1.9473377 :EIG00086: 1.9473377 1.9627980 1.9910367 1.9910367 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383719 0.449426 2.00000000 :BAN00029: 29 0.401877 0.452608 2.00000000 :BAN00030: 30 0.424898 0.463887 2.00000000 :BAN00031: 31 0.451909 0.479112 2.00000000 :BAN00032: 32 0.465704 0.524512 2.00000000 :BAN00033: 33 0.492101 0.551431 2.00000000 :BAN00034: 34 0.494320 0.586738 1.99776885 :BAN00035: 35 0.522501 0.586738 1.99524792 :BAN00036: 36 0.531507 0.599921 1.77860758 :BAN00037: 37 0.551259 0.708331 0.12167647 :BAN00038: 38 0.552899 0.738120 0.10669917 :BAN00039: 39 0.628774 0.788859 0.00000000 :BAN00040: 40 0.629196 0.800867 0.00000000 :BAN00041: 41 0.791825 0.876414 0.00000000 :BAN00042: 42 0.812161 0.877670 0.00000000 :BAN00043: 43 0.856395 0.883665 0.00000000 Energy to separate low and high energystates: 0.16538 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08452 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1163 0.0246 2.0954 4.2792 0.0000 1.2478 1.3129 1.0695 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1873 6.0591 -3.2698 0.0900 -0.1330 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: 0.2537 0.4004 0.3155 0.4110 6.0263 0.5059 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.665844 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6835 0.0996 0.0103 0.5629 1.1205 0.0000 0.0169 0.0238 0.0228 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: 1.0288 -0.1476 0.0176 -0.3369 0.0014 -1.4328 0.0004 -1.9349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4102 1.6659 0.4109 0.0982 0.5002 0.0098 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.463808 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418544 :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 1.4798 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: 1.8551 -0.6654 0.1814 -0.5476 0.0310 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3112 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.302924 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3808 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5304 0.0062 -0.5549 Q-s-hi E-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 0.2881 0.3485 0.3604 0.3453 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.984770 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395087368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8138312859 = 26.160774425 sum_i Sigma_oo(i)*n(i)/2= 81.7885427205 *n/2= 81.8036696719 :EORB -0.586495476526 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212501108 Ry :2S 001: 2S -59.139973200 Ry :2PP001: 2P* -50.841953494 Ry :2P 001: 2P -49.924548881 Ry :3S 001: 3S -5.804241721 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.297 0.000 0.000 -401.297 :1S 002: 1S -152.083689368 Ry :2S 002: 2S -11.712211544 Ry :2PP002: 2P* -8.117640880 Ry :2P 002: 2P -8.050322346 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508266988 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 780.450 0.000 0.000 -780.450 :1S 004: 1S -2844.632126753 Ry :2S 004: 2S -451.616383284 Ry :2PP004: 2P* -425.830670296 Ry :2P 004: 2P -395.465324906 Ry :3S 004: 3S -95.621415974 Ry :3PP004: 3P* -84.755447135 Ry :3P 004: 3P -78.836971765 Ry :3DD004: 3D* -59.815106296 Ry :3D 004: 3D -58.548951120 Ry :4S 004: 4S -18.327643175 Ry :4PP004: 4P* -14.330854486 Ry :4P 004: 4P -13.073118740 Ry :4DD004: 4D* -6.524777771 Ry :4D 004: 4D -6.306675292 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.177471 0.000000 14883.138808 14889.316279 :RTO002: 2 12.235096 0.000000 2355.956355 2368.191451 :RTO003: 3 15.205361 0.000000 304.047160 319.252521 :RTO004: 4 321.398163 0.000000 350518.758903 350840.157066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029603 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4185441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189563 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003249 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002416 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 1 spin 1) 0.0004444 :BIG check (qbig,qrms,qtot) 0.202D-03 0.335D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73639 DISTAN 0.109D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.356D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.7677 Expected 0.3509 Next 0.9731 All 0.3104 :INFO : Bounds 0.103D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.846 RED 0.768 PRED 0.351 NEXT 0.973 :INFO : DMIXM and Projections 0.103D+00 0.973D+00 :DIRP : |BROYD|= 0.518D-03 |PRATT|= 0.586D-03 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.111D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023098 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.523843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.622 0.000 0.000 44.622 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.186 0.000 0.000 126.186 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.622 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.186 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.622000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.186000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51665E+00 :EFG001: EFG = 1.47332 *10**21 V / m**2 V20 TOT/SRF= 1.27593 -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 -0.73666 0.00000 0.00000 -0.73666 0.00000 0.00000 0.00000 -0.73666 0.00000 0.00000 -0.73666 0.00000 0.00000 0.00000 1.47332 0.00000 0.00000 1.47332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33796E+00 :EFG002: EFG = -0.53837 *10**21 V / m**2 V20 TOT/SRF= -0.46624 -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 0.26919 0.00000 0.00000 0.26919 0.00000 0.00000 0.00000 0.26919 0.00000 0.00000 0.26919 0.00000 0.00000 0.00000 -0.53837 0.00000 0.00000 -0.53837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66580E+00 :EFG003: EFG = 1.22445 *10**21 V / m**2 V20 TOT/SRF= 1.06040 -0.05354 V22 TOT/SRF= 0.00000 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 1.22445 0.00000 0.00000 1.22445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10380E+00 :EFG004: EFG = 1.01308 *10**21 V / m**2 V20 TOT/SRF= 0.87735 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50654 0.00000 0.00000 -0.50654 0.00000 0.00000 0.00000 -0.50654 0.00000 0.00000 -0.50654 0.00000 0.00000 0.00000 1.01308 0.00000 0.00000 1.01308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.580 0.000 0.000 445.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 909.628 0.000 0.000 909.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750050E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750050E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127509E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127509E-02 :DEN : DENSITY INTEGRALS = -15949.611457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22473 -0.39537 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61797 0.22473 -0.84270 v5,v5c,v5x -1.20974 -0.39537 -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 0.35850 1.00370 -0.64520 v5,v5c,v5x 0.35850 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3174503 -3.3174503 -3.3123453 -3.3123453 -3.3028467 :EIG00006: -3.3016981 -1.6919647 -1.6745250 -0.7683390 -0.6607567 :EIG00011: -0.5036663 -0.5036663 -0.4788423 -0.4686453 -0.4686453 :EIG00016: -0.3801396 -0.2203952 -0.1129922 0.2688326 0.3086992 :EIG00021: 0.3141687 0.3302212 0.3302212 0.3442369 0.3442369 :EIG00026: 0.3574072 0.4019478 0.4067446 0.4067446 0.4518080 :EIG00031: 0.4518080 0.5186014 0.5515222 0.5818034 0.5863888 :EIG00036: 0.5863888 0.6061722 0.7364857 0.7877596 0.8009166 :EIG00041: 0.8009166 0.8121409 0.8756185 0.8796202 0.8887733 :EIG00046: 0.8887733 0.8983611 0.8983611 0.9001207 0.9017850 :EIG00051: 0.9101894 0.9101894 0.9147639 0.9189186 0.9234897 :EIG00056: 0.9234897 0.9545629 0.9732619 0.9995920 1.0321807 :EIG00061: 1.0552527 1.0893742 1.1237520 1.1237520 1.1243420 :EIG00066: 1.1298068 1.1298068 1.2247202 1.2977740 1.2977740 :EIG00071: 1.3100763 1.3894062 1.4505990 1.4505990 1.4802711 :EIG00076: 1.5032945 1.5180523 1.5727134 1.6782189 1.6782189 :EIG00081: 1.7021873 1.7505479 1.7505479 1.9063929 1.9473385 :EIG00086: 1.9473385 1.9628027 1.9910560 1.9910560 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383669 0.449467 2.00000000 :BAN00029: 29 0.401972 0.452549 2.00000000 :BAN00030: 30 0.424862 0.463797 2.00000000 :BAN00031: 31 0.451808 0.479189 2.00000000 :BAN00032: 32 0.465764 0.524558 2.00000000 :BAN00033: 33 0.492145 0.551522 2.00000000 :BAN00034: 34 0.494386 0.586799 1.99773621 :BAN00035: 35 0.522572 0.586799 1.99516359 :BAN00036: 36 0.531561 0.599953 1.77881038 :BAN00037: 37 0.551323 0.708372 0.12162938 :BAN00038: 38 0.552962 0.738134 0.10666045 :BAN00039: 39 0.628850 0.788891 0.00000000 :BAN00040: 40 0.629272 0.800917 0.00000000 :BAN00041: 41 0.791870 0.876359 0.00000000 :BAN00042: 42 0.812141 0.877627 0.00000000 :BAN00043: 43 0.856370 0.883631 0.00000000 Energy to separate low and high energystates: 0.16546 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08456 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2542 1.3088 1.0704 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: 0.0968 -0.1872 6.0591 -3.2697 0.0900 -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: 0.2538 0.4000 0.3156 0.4108 6.0236 0.5061 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.455162 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6846 0.0995 0.0103 0.5634 1.1212 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1475 0.0176 -0.3370 0.0014 -1.4329 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6670 0.4112 0.0981 0.4999 0.0098 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.470303 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 -0.6655 0.1815 -0.5477 0.0310 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3114 0.3251 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302109 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: 1.8918 5.0040 0.3809 0.1628 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3488 0.3605 0.3456 0.1565 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.988354 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390863204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212470380 Ry :2S 001: 2S -59.139935946 Ry :2PP001: 2P* -50.841917521 Ry :2P 001: 2P -49.924512787 Ry :3S 001: 3S -5.804176900 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.177 0.000 0.000 -401.177 :1S 002: 1S -152.083546705 Ry :2S 002: 2S -11.712093757 Ry :2PP002: 2P* -8.117521012 Ry :2P 002: 2P -8.050202584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508406677 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 782.980 0.000 0.000 -782.980 :1S 004: 1S -2844.632193836 Ry :2S 004: 2S -451.616445257 Ry :2PP004: 2P* -425.830733396 Ry :2P 004: 2P -395.465387611 Ry :3S 004: 3S -95.621469044 Ry :3PP004: 3P* -84.755500624 Ry :3P 004: 3P -78.837024870 Ry :3DD004: 3D* -59.815160501 Ry :3D 004: 3D -58.549005178 Ry :4S 004: 4S -18.327691733 Ry :4PP004: 4P* -14.330903103 Ry :4P 004: 4P -13.073167342 Ry :4DD004: 4D* -6.524826550 Ry :4D 004: 4D -6.306724079 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179342 0.000000 14883.139344 14889.318685 :RTO002: 2 12.236548 0.000000 2355.956144 2368.192693 :RTO003: 3 15.205600 0.000000 304.047170 319.252770 :RTO004: 4 321.398486 0.000000 350518.760009 350840.158496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9040448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023098 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001878 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002554 :DIS : CHARGE DISTANCE ( 0.0017947 for atom 1 spin 1) 0.0009422 :BIG check (qbig,qrms,qtot) 0.598D-03 0.842D-03 0.942D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73659 DISTAN 0.183D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.120D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.212D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 2.6685 Expected 0.9731 Next 0.3212 All 3.0273 :INFO : Bounds 0.513D-01 0.200D+00 0.311D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 2.669 PRED 0.973 NEXT 0.321 :INFO : DMIXM and Projections 0.513D-01 0.321D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.471D-03 ANGLE= 125.5 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.166D-02 ANGLE= 106.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189383 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434047 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.403 0.000 0.000 44.403 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.648 0.000 0.000 126.648 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 44.403 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.648 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 44.403000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.648000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51658E+00 :EFG001: EFG = 1.46827 *10**21 V / m**2 V20 TOT/SRF= 1.27156 -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 -0.73413 0.00000 0.00000 -0.73413 0.00000 0.00000 0.00000 -0.73413 0.00000 0.00000 -0.73413 0.00000 0.00000 0.00000 1.46827 0.00000 0.00000 1.46827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33791E+00 :EFG002: EFG = -0.53668 *10**21 V / m**2 V20 TOT/SRF= -0.46478 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26834 0.00000 0.00000 0.26834 0.00000 0.00000 0.00000 0.26834 0.00000 0.00000 0.26834 0.00000 0.00000 0.00000 -0.53668 0.00000 0.00000 -0.53668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66586E+00 :EFG003: EFG = 1.22445 *10**21 V / m**2 V20 TOT/SRF= 1.06040 -0.05351 V22 TOT/SRF= 0.00000 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 1.22445 0.00000 0.00000 1.22445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10383E+00 :EFG004: EFG = 1.01456 *10**21 V / m**2 V20 TOT/SRF= 0.87863 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50728 0.00000 0.00000 -0.50728 0.00000 0.00000 0.00000 -0.50728 0.00000 0.00000 -0.50728 0.00000 0.00000 0.00000 1.01456 0.00000 0.00000 1.01456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.788 0.000 0.000 445.788 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 907.626 0.000 0.000 907.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6750125E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127571E-02 :DEN : DENSITY INTEGRALS = -15949.611695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22480 -0.39544 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61790 0.22480 -0.84270 v5,v5c,v5x -1.20982 -0.39544 -0.81437 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35850 1.00370 -0.64520 v5,v5c,v5x 0.35850 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3175137 -3.3175137 -3.3124086 -3.3124086 -3.3028984 :EIG00006: -3.3017498 -1.6919304 -1.6744924 -0.7682810 -0.6606843 :EIG00011: -0.5036286 -0.5036286 -0.4788131 -0.4686103 -0.4686103 :EIG00016: -0.3801078 -0.2204431 -0.1130449 0.2688401 0.3086579 :EIG00021: 0.3142299 0.3302719 0.3302719 0.3441880 0.3441880 :EIG00026: 0.3574045 0.4018812 0.4066987 0.4066987 0.4518693 :EIG00031: 0.4518693 0.5185536 0.5514559 0.5817652 0.5863353 :EIG00036: 0.5863353 0.6061062 0.7364783 0.7877561 0.8008750 :EIG00041: 0.8008750 0.8121522 0.8755683 0.8796585 0.8888052 :EIG00046: 0.8888052 0.8983862 0.8983862 0.9001475 0.9018037 :EIG00051: 0.9102162 0.9102162 0.9147529 0.9189475 0.9235215 :EIG00056: 0.9235215 0.9545931 0.9732768 0.9996152 1.0321919 :EIG00061: 1.0552859 1.0893703 1.1237440 1.1237440 1.1243526 :EIG00066: 1.1298161 1.1298161 1.2247261 1.2977761 1.2977761 :EIG00071: 1.3100898 1.3893944 1.4505883 1.4505883 1.4802262 :EIG00076: 1.5032561 1.5180247 1.5727267 1.6782050 1.6782050 :EIG00081: 1.7021536 1.7505631 1.7505631 1.9063831 1.9473360 :EIG00086: 1.9473360 1.9627986 1.9910420 1.9910420 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383697 0.449434 2.00000000 :BAN00029: 29 0.401905 0.452583 2.00000000 :BAN00030: 30 0.424879 0.463851 2.00000000 :BAN00031: 31 0.451869 0.479129 2.00000000 :BAN00032: 32 0.465713 0.524510 2.00000000 :BAN00033: 33 0.492106 0.551456 2.00000000 :BAN00034: 34 0.494331 0.586747 1.99775811 :BAN00035: 35 0.522514 0.586747 1.99522097 :BAN00036: 36 0.531513 0.599920 1.77872981 :BAN00037: 37 0.551277 0.708338 0.12163350 :BAN00038: 38 0.552914 0.738122 0.10665761 :BAN00039: 39 0.628789 0.788863 0.00000000 :BAN00040: 40 0.629211 0.800875 0.00000000 :BAN00041: 41 0.791832 0.876393 0.00000000 :BAN00042: 42 0.812152 0.877654 0.00000000 :BAN00043: 43 0.856383 0.883651 0.00000000 Energy to separate low and high energystates: 0.16541 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08452 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1138 0.0246 2.0956 4.2792 0.0000 1.2542 1.3088 1.0705 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: 0.0968 -0.1873 6.0591 -3.2698 0.0900 -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: 0.2538 0.4000 0.3156 0.4108 6.0238 0.5061 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.456087 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6846 0.0995 0.0103 0.5634 1.1213 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1476 0.0176 -0.3370 0.0014 -1.4329 0.0004 -1.9349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4106 1.6670 0.4112 0.0981 0.4999 0.0098 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.470237 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418762 :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 -0.6654 0.1815 -0.5476 0.0310 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3251 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.302446 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: 1.8918 5.0040 0.3809 0.1628 1.6676 3.3363 0.0000 0.0456 0.0478 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: 1.8435 -1.6656 4.7158 -0.4833 0.0204 -0.5305 0.0062 -0.5549 Q-s-hi E-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 0.3488 0.3605 0.3456 0.1565 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.988853 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391496690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212498981 Ry :2S 001: 2S -59.139976659 Ry :2PP001: 2P* -50.841956499 Ry :2P 001: 2P -49.924551923 Ry :3S 001: 3S -5.804235844 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.265 0.000 0.000 -401.265 :1S 002: 1S -152.083651627 Ry :2S 002: 2S -11.712179041 Ry :2PP002: 2P* -8.117607947 Ry :2P 002: 2P -8.050289433 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508328452 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 781.276 0.000 0.000 -781.276 :1S 004: 1S -2844.632144034 Ry :2S 004: 2S -451.616400503 Ry :2PP004: 2P* -425.830687496 Ry :2P 004: 2P -395.465342111 Ry :3S 004: 3S -95.621433747 Ry :3PP004: 3P* -84.755464880 Ry :3P 004: 3P -78.836989543 Ry :3DD004: 3D* -59.815123970 Ry :3D 004: 3D -58.548968805 Ry :4S 004: 4S -18.327661794 Ry :4PP004: 4P* -14.330873120 Ry :4P 004: 4P -13.073137404 Ry :4DD004: 4D* -6.524796437 Ry :4D 004: 4D -6.306693963 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179470 0.000000 14883.139006 14889.318476 :RTO002: 2 12.236827 0.000000 2355.956305 2368.193132 :RTO003: 3 15.205511 0.000000 304.047173 319.252684 :RTO004: 4 321.398719 0.000000 350518.758737 350840.157456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7206630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8680152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9040803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189383 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434047 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002624 :DIS : CHARGE DISTANCE ( 0.0016158 for atom 1 spin 1) 0.0009185 :BIG check (qbig,qrms,qtot) 0.539D-03 0.811D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73640 DISTAN 0.188D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.117D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.210D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0005 Expected 0.3212 Next 0.2206 All 0.9777 :INFO : Bounds 0.525D-01 0.200D+00 0.453D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.456 RED 1.001 PRED 0.321 NEXT 0.221 :INFO : DMIXM and Projections 0.525D-01 0.221D+00 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.475D-03 ANGLE= 87.4 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.165D-02 ANGLE= 95.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.523 0.000 0.000 44.523 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.350 0.000 0.000 126.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.523 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.350000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51680E+00 :EFG001: EFG = 1.50732 *10**21 V / m**2 V20 TOT/SRF= 1.30537 -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 -0.75366 0.00000 0.00000 -0.75366 0.00000 0.00000 0.00000 -0.75366 0.00000 0.00000 -0.75366 0.00000 0.00000 0.00000 1.50732 0.00000 0.00000 1.50732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33808E+00 :EFG002: EFG = -0.54313 *10**21 V / m**2 V20 TOT/SRF= -0.47036 -0.04986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27157 0.00000 0.00000 0.27157 0.00000 0.00000 0.00000 0.27157 0.00000 0.00000 0.27157 0.00000 0.00000 0.00000 -0.54313 0.00000 0.00000 -0.54313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66565E+00 :EFG003: EFG = 1.22413 *10**21 V / m**2 V20 TOT/SRF= 1.06013 -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 -0.61207 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 = 0.10372E+00 :EFG004: EFG = 1.00838 *10**21 V / m**2 V20 TOT/SRF= 0.87328 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50419 0.00000 0.00000 -0.50419 0.00000 0.00000 0.00000 -0.50419 0.00000 0.00000 -0.50419 0.00000 0.00000 0.00000 1.00838 0.00000 0.00000 1.00838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.168 0.000 0.000 445.168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.816 0.000 0.000 913.816 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4638612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4638612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749949E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749949E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127452E-02 :DEN : DENSITY INTEGRALS = -15949.609274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22456 -0.39520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61813 0.22456 -0.84269 v5,v5c,v5x -1.20957 -0.39520 -0.81437 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35851 1.00370 -0.64519 v5,v5c,v5x 0.35851 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173607 -3.3173607 -3.3122559 -3.3122559 -3.3028736 :EIG00006: -3.3017252 -1.6920314 -1.6745876 -0.7684674 -0.6609221 :EIG00011: -0.5037440 -0.5037440 -0.4788958 -0.4687162 -0.4687162 :EIG00016: -0.3802048 -0.2202918 -0.1128829 0.2688101 0.3087611 :EIG00021: 0.3140291 0.3301063 0.3301063 0.3443028 0.3443028 :EIG00026: 0.3574056 0.4020725 0.4068227 0.4068227 0.4516648 :EIG00031: 0.4516648 0.5186208 0.5516387 0.5818206 0.5864448 :EIG00036: 0.5864448 0.6062834 0.7364976 0.7877454 0.8009659 :EIG00041: 0.8009659 0.8121167 0.8757148 0.8795478 0.8887146 :EIG00046: 0.8887146 0.8983201 0.8983201 0.9000749 0.9017537 :EIG00051: 0.9101452 0.9101452 0.9147888 0.9188665 0.9234310 :EIG00056: 0.9234310 0.9544989 0.9732309 0.9995416 1.0321547 :EIG00061: 1.0551825 1.0893701 1.1237702 1.1237702 1.1243128 :EIG00066: 1.1297891 1.1297891 1.2246975 1.2977655 1.2977655 :EIG00071: 1.3100365 1.3894334 1.4506223 1.4506223 1.4803609 :EIG00076: 1.5033780 1.5181050 1.5726851 1.6782417 1.6782417 :EIG00081: 1.7022595 1.7505096 1.7505096 1.9064058 1.9473369 :EIG00086: 1.9473369 1.9628091 1.9910836 1.9910836 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383669 0.449515 2.00000000 :BAN00029: 29 0.402096 0.452464 2.00000000 :BAN00030: 30 0.424827 0.463670 2.00000000 :BAN00031: 31 0.451665 0.479276 2.00000000 :BAN00032: 32 0.465818 0.524575 2.00000000 :BAN00033: 33 0.492184 0.551639 2.00000000 :BAN00034: 34 0.494448 0.586853 1.99769108 :BAN00035: 35 0.522644 0.586853 1.99504957 :BAN00036: 36 0.531605 0.599968 1.77925041 :BAN00037: 37 0.551406 0.708415 0.12148637 :BAN00038: 38 0.553036 0.738153 0.10652257 :BAN00039: 39 0.628930 0.788921 0.00000000 :BAN00040: 40 0.629351 0.800966 0.00000000 :BAN00041: 41 0.791912 0.876293 0.00000000 :BAN00042: 42 0.812117 0.877577 0.00000000 :BAN00043: 43 0.856339 0.883593 0.00000000 Energy to separate low and high energystates: 0.16557 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08459 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65279 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2545 1.3086 1.0702 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: 0.0968 -0.1871 6.0591 -3.2697 0.0899 -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: 0.2538 0.4000 0.3156 0.4108 6.0237 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.425098 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6845 0.0994 0.0103 0.5633 1.1212 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1474 0.0176 -0.3371 0.0014 -1.4329 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6669 0.4112 0.0981 0.4999 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.470452 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3116 0.3251 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301260 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: 1.8918 5.0040 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3488 0.3604 0.3455 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.986243 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391371505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212491725 Ry :2S 001: 2S -59.139951879 Ry :2PP001: 2P* -50.841935255 Ry :2P 001: 2P -49.924530342 Ry :3S 001: 3S -5.804131315 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.153 0.000 0.000 -401.153 :1S 002: 1S -152.083344821 Ry :2S 002: 2S -11.711927506 Ry :2PP002: 2P* -8.117351824 Ry :2P 002: 2P -8.050033545 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508591037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.491 0.000 0.000 -786.491 :1S 004: 1S -2844.632250317 Ry :2S 004: 2S -451.616496079 Ry :2PP004: 2P* -425.830785461 Ry :2P 004: 2P -395.465439242 Ry :3S 004: 3S -95.621511335 Ry :3PP004: 3P* -84.755543282 Ry :3P 004: 3P -78.837067265 Ry :3DD004: 3D* -59.815203776 Ry :3D 004: 3D -58.549048334 Ry :4S 004: 4S -18.327736756 Ry :4PP004: 4P* -14.330948662 Ry :4P 004: 4P -13.073213493 Ry :4DD004: 4D* -6.524874204 Ry :4D 004: 4D -6.306771950 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.179157 0.000000 14883.140519 14889.319677 :RTO002: 2 12.235988 0.000000 2355.955857 2368.191845 :RTO003: 3 15.205826 0.000000 304.047165 319.252991 :RTO004: 4 321.397163 0.000000 350518.760498 350840.157661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7207572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9038505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191374 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003468 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002386 :DIS : CHARGE DISTANCE ( 0.0017073 for atom 1 spin 1) 0.0008969 :BIG check (qbig,qrms,qtot) 0.569D-03 0.772D-03 0.897D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73672 DISTAN 0.186D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.121D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.198D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0131 Expected 0.2206 Next 0.1080 All 1.0312 :INFO : Bounds 0.509D-01 0.200D+00 0.926D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 1.013 PRED 0.221 NEXT 0.108 :INFO : DMIXM and Projections 0.509D-01 0.108D+00 :DIRP : |BROYD|= 0.148D-02 |PRATT|= 0.441D-03 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.165D-02 ANGLE= 85.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188707 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.015 0.000 0.000 44.015 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.325 0.000 0.000 127.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.015 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.325000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.51849 *10**21 V / m**2 V20 TOT/SRF= 1.31505 -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 -0.75925 0.00000 0.00000 -0.75925 0.00000 0.00000 0.00000 -0.75925 0.00000 0.00000 -0.75925 0.00000 0.00000 0.00000 1.51849 0.00000 0.00000 1.51849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.54933 *10**21 V / m**2 V20 TOT/SRF= -0.47573 -0.04995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27466 0.00000 0.00000 0.27466 0.00000 0.00000 0.00000 0.27466 0.00000 0.00000 0.27466 0.00000 0.00000 0.00000 -0.54933 0.00000 0.00000 -0.54933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22389 *10**21 V / m**2 V20 TOT/SRF= 1.05992 -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 -0.61195 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 = 0.10368E+00 :EFG004: EFG = 1.00069 *10**21 V / m**2 V20 TOT/SRF= 0.86662 0.00472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50035 0.00000 0.00000 -0.50035 0.00000 0.00000 0.00000 -0.50035 0.00000 0.00000 -0.50035 0.00000 0.00000 0.00000 1.00069 0.00000 0.00000 1.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.462 0.000 0.000 445.462 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 915.648 0.000 0.000 915.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749597E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749597E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127173E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127173E-02 :DEN : DENSITY INTEGRALS = -15949.614270 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22450 -0.39510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61818 0.22450 -0.84268 v5,v5c,v5x -1.20948 -0.39510 -0.81437 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35851 1.00369 -0.64518 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173153 -3.3173153 -3.3122108 -3.3122108 -3.3028556 :EIG00006: -3.3017073 -1.6920377 -1.6745925 -0.7684792 -0.6609325 :EIG00011: -0.5037597 -0.5037597 -0.4789051 -0.4687297 -0.4687297 :EIG00016: -0.3802053 -0.2202326 -0.1128226 0.2688258 0.3088069 :EIG00021: 0.3140139 0.3300967 0.3300967 0.3443474 0.3443474 :EIG00026: 0.3574301 0.4021363 0.4068728 0.4068728 0.4516568 :EIG00031: 0.4516568 0.5186493 0.5516962 0.5818488 0.5864866 :EIG00036: 0.5864866 0.6063386 0.7365239 0.7877542 0.8010032 :EIG00041: 0.8010032 0.8121285 0.8757602 0.8795577 0.8887311 :EIG00046: 0.8887311 0.8983406 0.8983406 0.9000940 0.9017754 :EIG00051: 0.9101677 0.9101677 0.9148077 0.9188869 0.9234510 :EIG00056: 0.9234510 0.9544796 0.9732582 0.9995382 1.0321780 :EIG00061: 1.0551649 1.0893853 1.1237949 1.1237949 1.1243254 :EIG00066: 1.1297986 1.1297986 1.2246997 1.2977844 1.2977844 :EIG00071: 1.3100438 1.3894545 1.4506452 1.4506452 1.4804060 :EIG00076: 1.5034199 1.5181440 1.5726818 1.6782627 1.6782627 :EIG00081: 1.7022997 1.7505152 1.7505152 1.9064213 1.9473480 :EIG00086: 1.9473480 1.9628197 1.9911031 1.9911031 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383718 0.449556 2.00000000 :BAN00029: 29 0.402160 0.452472 2.00000000 :BAN00030: 30 0.424852 0.463668 2.00000000 :BAN00031: 31 0.451657 0.479327 2.00000000 :BAN00032: 32 0.465859 0.524604 2.00000000 :BAN00033: 33 0.492222 0.551696 2.00000000 :BAN00034: 34 0.494492 0.586894 1.99767558 :BAN00035: 35 0.522689 0.586894 1.99500945 :BAN00036: 36 0.531644 0.599999 1.77934557 :BAN00037: 37 0.551448 0.708450 0.12146828 :BAN00038: 38 0.553077 0.738182 0.10650111 :BAN00039: 39 0.628978 0.788951 0.00000000 :BAN00040: 40 0.629399 0.801003 0.00000000 :BAN00041: 41 0.791947 0.876304 0.00000000 :BAN00042: 42 0.812128 0.877590 0.00000000 :BAN00043: 43 0.856355 0.883612 0.00000000 Energy to separate low and high energystates: 0.16563 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08462 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2546 1.3085 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4109 6.0237 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.418962 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1474 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.469659 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419087 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3116 0.3251 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301244 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446408 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3488 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985227 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389905673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212629829 Ry :2S 001: 2S -59.140022000 Ry :2PP001: 2P* -50.842015115 Ry :2P 001: 2P -49.924609315 Ry :3S 001: 3S -5.804098340 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.623 0.000 0.000 -401.623 :1S 002: 1S -152.083171351 Ry :2S 002: 2S -11.711806337 Ry :2PP002: 2P* -8.117226079 Ry :2P 002: 2P -8.049908023 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508492932 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.122 0.000 0.000 -788.122 :1S 004: 1S -2844.632276986 Ry :2S 004: 2S -451.616502694 Ry :2PP004: 2P* -425.830796729 Ry :2P 004: 2P -395.465448894 Ry :3S 004: 3S -95.621480458 Ry :3PP004: 3P* -84.755514119 Ry :3P 004: 3P -78.837036605 Ry :3DD004: 3D* -59.815177702 Ry :3D 004: 3D -58.549021665 Ry :4S 004: 4S -18.327695891 Ry :4PP004: 4P* -14.330908819 Ry :4P 004: 4P -13.073174525 Ry :4DD004: 4D* -6.524838407 Ry :4D 004: 4D -6.306736541 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178977 0.000000 14883.142451 14889.321429 :RTO002: 2 12.235639 0.000000 2355.955476 2368.191114 :RTO003: 3 15.205547 0.000000 304.047020 319.252567 :RTO004: 4 321.395066 0.000000 350518.763963 350840.159029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190869 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188707 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001862 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001607 :DIS : CHARGE DISTANCE ( 0.0017946 for atom 1 spin 1) 0.0008322 :BIG check (qbig,qrms,qtot) 0.598D-03 0.766D-03 0.832D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73834 DISTAN 0.177D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.120D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9724 Expected 0.1080 Next 0.0836 All 0.9901 :INFO : Bounds 0.514D-01 0.200D+00 0.120D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.178 RED 0.972 PRED 0.108 NEXT 0.084 :INFO : DMIXM and Projections 0.514D-01 0.836D-01 :DIRP : |BROYD|= 0.709D-03 |PRATT|= 0.411D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.164D-02 ANGLE= 86.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188814 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.839 0.000 0.000 43.839 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 43.839 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 43.839000000 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 -------- --------- :ITE239:239. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.52284 *10**21 V / m**2 V20 TOT/SRF= 1.31882 -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 -0.76142 0.00000 0.00000 -0.76142 0.00000 0.00000 0.00000 -0.76142 0.00000 0.00000 -0.76142 0.00000 0.00000 0.00000 1.52284 0.00000 0.00000 1.52284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55296 *10**21 V / m**2 V20 TOT/SRF= -0.47888 -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 0.27648 0.00000 0.00000 0.27648 0.00000 0.00000 0.00000 0.27648 0.00000 0.00000 0.27648 0.00000 0.00000 0.00000 -0.55296 0.00000 0.00000 -0.55296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22379 *10**21 V / m**2 V20 TOT/SRF= 1.05983 -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 -0.61190 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 1.22379 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 = 0.10366E+00 :EFG004: EFG = 0.99657 *10**21 V / m**2 V20 TOT/SRF= 0.86305 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49828 0.00000 0.00000 -0.49828 0.00000 0.00000 0.00000 -0.49828 0.00000 0.00000 -0.49828 0.00000 0.00000 0.00000 0.99657 0.00000 0.00000 0.99657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.722 0.000 0.000 445.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.394 0.000 0.000 916.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749424E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127044E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127044E-02 :DEN : DENSITY INTEGRALS = -15949.616292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84267 v5,v5c,v5x -1.20944 -0.39507 -0.81437 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35851 1.00369 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172991 -3.3172991 -3.3121946 -3.3121946 -3.3028397 :EIG00006: -3.3016914 -1.6920364 -1.6745908 -0.7684758 -0.6609256 :EIG00011: -0.5037618 -0.5037618 -0.4789064 -0.4687311 -0.4687311 :EIG00016: -0.3802012 -0.2202109 -0.1127993 0.2688359 0.3088277 :EIG00021: 0.3140170 0.3301003 0.3301003 0.3443660 0.3443660 :EIG00026: 0.3574425 0.4021575 0.4068924 0.4068924 0.4516632 :EIG00031: 0.4516632 0.5186650 0.5517156 0.5818652 0.5865047 :EIG00036: 0.5865047 0.6063573 0.7365377 0.7877607 0.8010207 :EIG00041: 0.8010207 0.8121360 0.8757750 0.8795662 0.8887422 :EIG00046: 0.8887422 0.8983520 0.8983520 0.9001053 0.9017876 :EIG00051: 0.9101801 0.9101801 0.9148148 0.9188995 0.9234635 :EIG00056: 0.9234635 0.9544753 0.9732726 0.9995409 1.0321908 :EIG00061: 1.0551618 1.0893934 1.1238063 1.1238063 1.1243357 :EIG00066: 1.1298042 1.1298042 1.2247031 1.2977953 1.2977953 :EIG00071: 1.3100509 1.3894631 1.4506557 1.4506557 1.4804217 :EIG00076: 1.5034347 1.5181617 1.5726831 1.6782715 1.6782715 :EIG00081: 1.7023135 1.7505216 1.7505216 1.9064288 1.9473551 :EIG00086: 1.9473551 1.9628242 1.9911108 1.9911108 ******************************************************** :KPT : NUMBER 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 0.449573 2.00000000 :BAN00029: 29 0.402181 0.452482 2.00000000 :BAN00030: 30 0.424865 0.463676 2.00000000 :BAN00031: 31 0.451663 0.479346 2.00000000 :BAN00032: 32 0.465877 0.524620 2.00000000 :BAN00033: 33 0.492241 0.551716 2.00000000 :BAN00034: 34 0.494511 0.586912 1.99767403 :BAN00035: 35 0.522708 0.586912 1.99500530 :BAN00036: 36 0.531662 0.600017 1.77933260 :BAN00037: 37 0.551463 0.708466 0.12147905 :BAN00038: 38 0.553093 0.738196 0.10650901 :BAN00039: 39 0.628996 0.788965 0.00000000 :BAN00040: 40 0.629418 0.801021 0.00000000 :BAN00041: 41 0.791963 0.876313 0.00000000 :BAN00042: 42 0.812136 0.877599 0.00000000 :BAN00043: 43 0.856364 0.883623 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08464 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2546 1.3085 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4109 6.0236 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.419503 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.469065 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 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3115 0.3251 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301306 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446433 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3489 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985101 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389093533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212697490 Ry :2S 001: 2S -59.140053319 Ry :2PP001: 2P* -50.842051451 Ry :2P 001: 2P -49.924645195 Ry :3S 001: 3S -5.804083213 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.916 0.000 0.000 -401.916 :1S 002: 1S -152.083089456 Ry :2S 002: 2S -11.711750042 Ry :2PP002: 2P* -8.117167527 Ry :2P 002: 2P -8.049849584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508430921 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.805 0.000 0.000 -788.805 :1S 004: 1S -2844.632305081 Ry :2S 004: 2S -451.616518629 Ry :2PP004: 2P* -425.830815487 Ry :2P 004: 2P -395.465466670 Ry :3S 004: 3S -95.621472763 Ry :3PP004: 3P* -84.755507528 Ry :3P 004: 3P -78.837028996 Ry :3DD004: 3D* -59.815173106 Ry :3D 004: 3D -58.549016678 Ry :4S 004: 4S -18.327676784 Ry :4PP004: 4P* -14.330890006 Ry :4P 004: 4P -13.073155819 Ry :4DD004: 4D* -6.524820726 Ry :4D 004: 4D -6.306718953 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178904 0.000000 14883.143302 14889.322206 :RTO002: 2 12.235478 0.000000 2355.955297 2368.190775 :RTO003: 3 15.205394 0.000000 304.046950 319.252344 :RTO004: 4 321.394217 0.000000 350518.766775 350840.160992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190447 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188814 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011430 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001656 :DIS : CHARGE DISTANCE ( 0.0018546 for atom 1 spin 1) 0.0008224 :BIG check (qbig,qrms,qtot) 0.618D-03 0.774D-03 0.822D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73913 DISTAN 0.173D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.120D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.995D+00 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9856 Expected 0.0836 Next 0.0830 All 0.9962 :INFO : Bounds 0.516D-01 0.200D+00 0.121D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.069 RED 0.986 PRED 0.084 NEXT 0.083 :INFO : DMIXM and Projections 0.516D-01 0.830D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.392D-03 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.164D-02 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188807 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.806 0.000 0.000 43.806 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 43.806 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 43.806000000 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 -------- --------- :ITE240:240. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.52440 *10**21 V / m**2 V20 TOT/SRF= 1.32017 -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 -0.76220 0.00000 0.00000 -0.76220 0.00000 0.00000 0.00000 -0.76220 0.00000 0.00000 -0.76220 0.00000 0.00000 0.00000 1.52440 0.00000 0.00000 1.52440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55369 *10**21 V / m**2 V20 TOT/SRF= -0.47951 -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 0.27685 0.00000 0.00000 0.27685 0.00000 0.00000 0.00000 0.27685 0.00000 0.00000 0.27685 0.00000 0.00000 0.00000 -0.55369 0.00000 0.00000 -0.55369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22378 *10**21 V / m**2 V20 TOT/SRF= 1.05982 -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 -0.61189 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 = 0.10366E+00 :EFG004: EFG = 0.99611 *10**21 V / m**2 V20 TOT/SRF= 0.86265 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49805 0.00000 0.00000 -0.49805 0.00000 0.00000 0.00000 -0.49805 0.00000 0.00000 -0.49805 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 0.99611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.797 0.000 0.000 445.797 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 916.458 0.000 0.000 916.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749430E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749430E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127061E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127061E-02 :DEN : DENSITY INTEGRALS = -15949.615650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84267 v5,v5c,v5x -1.20945 -0.39508 -0.81437 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35851 1.00369 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173017 -3.3173017 -3.3121971 -3.3121971 -3.3028397 :EIG00006: -3.3016914 -1.6920359 -1.6745904 -0.7684745 -0.6609240 :EIG00011: -0.5037607 -0.5037607 -0.4789061 -0.4687301 -0.4687301 :EIG00016: -0.3802009 -0.2202130 -0.1128000 0.2688363 0.3088278 :EIG00021: 0.3140189 0.3301014 0.3301014 0.3443645 0.3443645 :EIG00026: 0.3574420 0.4021536 0.4068907 0.4068907 0.4516645 :EIG00031: 0.4516645 0.5186643 0.5517124 0.5818658 0.5865030 :EIG00036: 0.5865030 0.6063540 0.7365385 0.7877609 0.8010206 :EIG00041: 0.8010206 0.8121359 0.8757724 0.8795653 0.8887413 :EIG00046: 0.8887413 0.8983507 0.8983507 0.9001043 0.9017869 :EIG00051: 0.9101787 0.9101787 0.9148138 0.9188987 0.9234623 :EIG00056: 0.9234623 0.9544768 0.9732711 0.9995419 1.0321899 :EIG00061: 1.0551631 1.0893930 1.1238062 1.1238062 1.1243374 :EIG00066: 1.1298038 1.1298038 1.2247036 1.2977958 1.2977958 :EIG00071: 1.3100514 1.3894626 1.4506558 1.4506558 1.4804199 :EIG00076: 1.5034334 1.5181623 1.5726842 1.6782708 1.6782708 :EIG00081: 1.7023113 1.7505226 1.7505226 1.9064289 1.9473559 :EIG00086: 1.9473559 1.9628237 1.9911102 1.9911102 ******************************************************** :KPT : NUMBER 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 0.449571 2.00000000 :BAN00029: 29 0.402177 0.452482 2.00000000 :BAN00030: 30 0.424864 0.463677 2.00000000 :BAN00031: 31 0.451665 0.479344 2.00000000 :BAN00032: 32 0.465875 0.524619 2.00000000 :BAN00033: 33 0.492241 0.551712 2.00000000 :BAN00034: 34 0.494509 0.586911 1.99767731 :BAN00035: 35 0.522706 0.586911 1.99501399 :BAN00036: 36 0.531661 0.600018 1.77931065 :BAN00037: 37 0.551461 0.708466 0.12148457 :BAN00038: 38 0.553091 0.738197 0.10651348 :BAN00039: 39 0.628994 0.788965 0.00000000 :BAN00040: 40 0.629415 0.801021 0.00000000 :BAN00041: 41 0.791963 0.876312 0.00000000 :BAN00042: 42 0.812136 0.877599 0.00000000 :BAN00043: 43 0.856364 0.883622 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08464 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2546 1.3085 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4109 6.0236 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.420124 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.468917 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419043 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3115 0.3251 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301313 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446434 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3489 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985337 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389123447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212696860 Ry :2S 001: 2S -59.140052296 Ry :2PP001: 2P* -50.842050403 Ry :2P 001: 2P -49.924644150 Ry :3S 001: 3S -5.804084717 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.963 0.000 0.000 -401.963 :1S 002: 1S -152.083085239 Ry :2S 002: 2S -11.711746404 Ry :2PP002: 2P* -8.117163836 Ry :2P 002: 2P -8.049845899 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508430917 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.865 0.000 0.000 -788.865 :1S 004: 1S -2844.632319243 Ry :2S 004: 2S -451.616531132 Ry :2PP004: 2P* -425.830828374 Ry :2P 004: 2P -395.465479422 Ry :3S 004: 3S -95.621481529 Ry :3PP004: 3P* -84.755516484 Ry :3P 004: 3P -78.837037745 Ry :3DD004: 3D* -59.815182403 Ry :3D 004: 3D -58.549025904 Ry :4S 004: 4S -18.327680658 Ry :4PP004: 4P* -14.330893712 Ry :4P 004: 4P -13.073159273 Ry :4DD004: 4D* -6.524823749 Ry :4D 004: 4D -6.306721898 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178919 0.000000 14883.143240 14889.322159 :RTO002: 2 12.235465 0.000000 2355.955299 2368.190764 :RTO003: 3 15.205396 0.000000 304.046954 319.252350 :RTO004: 4 321.394318 0.000000 350518.767633 350840.161951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037077 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190434 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188807 :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 = 0.0018435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001256 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001597 :DIS : CHARGE DISTANCE ( 0.0018435 for atom 1 spin 1) 0.0008163 :BIG check (qbig,qrms,qtot) 0.614D-03 0.769D-03 0.816D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73909 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.120D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.973D+00 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9939 Expected 0.0830 Next 0.0825 All 0.9971 :INFO : Bounds 0.518D-01 0.200D+00 0.121D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.994 PRED 0.083 NEXT 0.082 :INFO : DMIXM and Projections 0.518D-01 0.825D-01 :DIRP : |BROYD|= 0.751D-05 |PRATT|= 0.379D-03 ANGLE= 100.3 DEGREES :DIRB : |BROYD|= 0.158D-04 |PRATT|= 0.164D-02 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.834 0.000 0.000 43.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.593 0.000 0.000 127.593 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.593 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.593000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.52418 *10**21 V / m**2 V20 TOT/SRF= 1.31998 -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 -0.76209 0.00000 0.00000 -0.76209 0.00000 0.00000 0.00000 -0.76209 0.00000 0.00000 -0.76209 0.00000 0.00000 0.00000 1.52418 0.00000 0.00000 1.52418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55362 *10**21 V / m**2 V20 TOT/SRF= -0.47945 -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 0.27681 0.00000 0.00000 0.27681 0.00000 0.00000 0.00000 0.27681 0.00000 0.00000 0.27681 0.00000 0.00000 0.00000 -0.55362 0.00000 0.00000 -0.55362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22378 *10**21 V / m**2 V20 TOT/SRF= 1.05983 -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 -0.61189 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 = 0.10366E+00 :EFG004: EFG = 0.99616 *10**21 V / m**2 V20 TOT/SRF= 0.86270 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49808 0.00000 0.00000 -0.49808 0.00000 0.00000 0.00000 -0.49808 0.00000 0.00000 -0.49808 0.00000 0.00000 0.00000 0.99616 0.00000 0.00000 0.99616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.795 0.000 0.000 445.795 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 916.435 0.000 0.000 916.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749431E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127060E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127060E-02 :DEN : DENSITY INTEGRALS = -15949.615623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22448 -0.84267 v5,v5c,v5x -1.20945 -0.39508 -0.81437 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35851 1.00369 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173022 -3.3173022 -3.3121977 -3.3121977 -3.3028400 :EIG00006: -3.3016917 -1.6920357 -1.6745902 -0.7684743 -0.6609238 :EIG00011: -0.5037604 -0.5037604 -0.4789059 -0.4687299 -0.4687299 :EIG00016: -0.3802008 -0.2202134 -0.1128006 0.2688362 0.3088274 :EIG00021: 0.3140191 0.3301016 0.3301016 0.3443641 0.3443641 :EIG00026: 0.3574419 0.4021530 0.4068902 0.4068902 0.4516647 :EIG00031: 0.4516647 0.5186640 0.5517118 0.5818655 0.5865025 :EIG00036: 0.5865025 0.6063535 0.7365383 0.7877609 0.8010202 :EIG00041: 0.8010202 0.8121359 0.8757719 0.8795656 0.8887414 :EIG00046: 0.8887414 0.8983508 0.8983508 0.9001044 0.9017870 :EIG00051: 0.9101788 0.9101788 0.9148137 0.9188988 0.9234625 :EIG00056: 0.9234625 0.9544770 0.9732711 0.9995420 1.0321899 :EIG00061: 1.0551634 1.0893930 1.1238060 1.1238060 1.1243373 :EIG00066: 1.1298038 1.1298038 1.2247036 1.2977957 1.2977957 :EIG00071: 1.3100514 1.3894624 1.4506557 1.4506557 1.4804195 :EIG00076: 1.5034330 1.5181619 1.5726843 1.6782707 1.6782707 :EIG00081: 1.7023109 1.7505226 1.7505226 1.9064287 1.9473558 :EIG00086: 1.9473558 1.9628236 1.9911100 1.9911100 ******************************************************** :KPT : NUMBER 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 0.449571 2.00000000 :BAN00029: 29 0.402177 0.452482 2.00000000 :BAN00030: 30 0.424864 0.463677 2.00000000 :BAN00031: 31 0.451665 0.479343 2.00000000 :BAN00032: 32 0.465875 0.524619 2.00000000 :BAN00033: 33 0.492240 0.551712 2.00000000 :BAN00034: 34 0.494508 0.586910 1.99767742 :BAN00035: 35 0.522705 0.586910 1.99501427 :BAN00036: 36 0.531661 0.600018 1.77931003 :BAN00037: 37 0.551461 0.708465 0.12148468 :BAN00038: 38 0.553091 0.738197 0.10651360 :BAN00039: 39 0.628994 0.788965 0.00000000 :BAN00040: 40 0.629415 0.801020 0.00000000 :BAN00041: 41 0.791963 0.876312 0.00000000 :BAN00042: 42 0.812136 0.877599 0.00000000 :BAN00043: 43 0.856364 0.883623 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08464 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65285 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2546 1.3085 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4109 6.0236 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.420177 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.468924 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 1.4799 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3115 0.3251 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301315 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446433 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3489 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985338 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389134790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212696914 Ry :2S 001: 2S -59.140052534 Ry :2PP001: 2P* -50.842050617 Ry :2P 001: 2P -49.924644367 Ry :3S 001: 3S -5.804085167 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.961 0.000 0.000 -401.961 :1S 002: 1S -152.083086836 Ry :2S 002: 2S -11.711747649 Ry :2PP002: 2P* -8.117165111 Ry :2P 002: 2P -8.049847172 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508431405 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.844 0.000 0.000 -788.844 :1S 004: 1S -2844.632318817 Ry :2S 004: 2S -451.616530784 Ry :2PP004: 2P* -425.830828008 Ry :2P 004: 2P -395.465479062 Ry :3S 004: 3S -95.621481351 Ry :3PP004: 3P* -84.755516298 Ry :3P 004: 3P -78.837037567 Ry :3DD004: 3D* -59.815182202 Ry :3D 004: 3D -58.549025707 Ry :4S 004: 4S -18.327680569 Ry :4PP004: 4P* -14.330893620 Ry :4P 004: 4P -13.073159180 Ry :4DD004: 4D* -6.524823649 Ry :4D 004: 4D -6.306721796 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178920 0.000000 14883.143235 14889.322155 :RTO002: 2 12.235469 0.000000 2355.955302 2368.190770 :RTO003: 3 15.205398 0.000000 304.046954 319.252353 :RTO004: 4 321.394323 0.000000 350518.767608 350840.161931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190437 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001592 :DIS : CHARGE DISTANCE ( 0.0018427 for atom 1 spin 1) 0.0008163 :BIG check (qbig,qrms,qtot) 0.614D-03 0.769D-03 0.816D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73908 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.120D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.953D+00 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.183D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 1.0000 Expected 0.0825 Next 0.0738 All 0.9998 :INFO : Bounds 0.518D-01 0.200D+00 0.136D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 1.000 PRED 0.082 NEXT 0.074 :INFO : DMIXM and Projections 0.518D-01 0.738D-01 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.371D-03 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.758D-03 |PRATT|= 0.164D-02 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.834 0.000 0.000 43.834 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 43.834 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 43.834000000 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 -------- --------- :ITE242:242. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.51701 *10**21 V / m**2 V20 TOT/SRF= 1.31377 -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 -0.75851 0.00000 0.00000 -0.75851 0.00000 0.00000 0.00000 -0.75851 0.00000 0.00000 -0.75851 0.00000 0.00000 0.00000 1.51701 0.00000 0.00000 1.51701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.55316 *10**21 V / m**2 V20 TOT/SRF= -0.47905 -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 0.27658 0.00000 0.00000 0.27658 0.00000 0.00000 0.00000 0.27658 0.00000 0.00000 0.27658 0.00000 0.00000 0.00000 -0.55316 0.00000 0.00000 -0.55316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22401 *10**21 V / m**2 V20 TOT/SRF= 1.06003 -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 -0.61201 0.00000 0.00000 -0.61201 0.00000 0.00000 0.00000 -0.61201 0.00000 0.00000 -0.61201 0.00000 0.00000 0.00000 1.22401 0.00000 0.00000 1.22401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10368E+00 :EFG004: EFG = 0.99563 *10**21 V / m**2 V20 TOT/SRF= 0.86224 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49781 0.00000 0.00000 -0.49781 0.00000 0.00000 0.00000 -0.49781 0.00000 0.00000 -0.49781 0.00000 0.00000 0.00000 0.99563 0.00000 0.00000 0.99563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.019 0.000 0.000 446.019 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 915.892 0.000 0.000 915.892 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126999E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126999E-02 :DEN : DENSITY INTEGRALS = -15949.612759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61818 0.22449 -0.84268 v5,v5c,v5x -1.20948 -0.39510 -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 0.35852 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173232 -3.3173232 -3.3122187 -3.3122187 -3.3028401 :EIG00006: -3.3016918 -1.6920246 -1.6745794 -0.7684669 -0.6609167 :EIG00011: -0.5037477 -0.5037477 -0.4788975 -0.4687176 -0.4687176 :EIG00016: -0.3801951 -0.2202289 -0.1128154 0.2688342 0.3088204 :EIG00021: 0.3140280 0.3301083 0.3301083 0.3443529 0.3443529 :EIG00026: 0.3574359 0.4021303 0.4068773 0.4068773 0.4516715 :EIG00031: 0.4516715 0.5186594 0.5516878 0.5818633 0.5864912 :EIG00036: 0.5864912 0.6063306 0.7365358 0.7877635 0.8010122 :EIG00041: 0.8010122 0.8121396 0.8757524 0.8795754 0.8887499 :EIG00046: 0.8887499 0.8983556 0.8983556 0.9001107 0.9017914 :EIG00051: 0.9101839 0.9101839 0.9148087 0.9189052 0.9234703 :EIG00056: 0.9234703 0.9544882 0.9732744 0.9995505 1.0321922 :EIG00061: 1.0551759 1.0893933 1.1238039 1.1238039 1.1243407 :EIG00066: 1.1298050 1.1298050 1.2247061 1.2977955 1.2977955 :EIG00071: 1.3100544 1.3894581 1.4506534 1.4506534 1.4804053 :EIG00076: 1.5034220 1.5181561 1.5726902 1.6782665 1.6782665 :EIG00081: 1.7022991 1.7505261 1.7505261 1.9064284 1.9473568 :EIG00086: 1.9473568 1.9628219 1.9911059 1.9911059 ******************************************************** :KPT : NUMBER 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 0.449560 2.00000000 :BAN00029: 29 0.402154 0.452483 2.00000000 :BAN00030: 30 0.424858 0.463681 2.00000000 :BAN00031: 31 0.451672 0.479326 2.00000000 :BAN00032: 32 0.465864 0.524614 2.00000000 :BAN00033: 33 0.492233 0.551688 2.00000000 :BAN00034: 34 0.494495 0.586899 1.99768858 :BAN00035: 35 0.522690 0.586899 1.99504263 :BAN00036: 36 0.531652 0.600015 1.77921697 :BAN00037: 37 0.551446 0.708458 0.12151247 :BAN00038: 38 0.553077 0.738193 0.10653934 :BAN00039: 39 0.628977 0.788960 0.00000000 :BAN00040: 40 0.629398 0.801012 0.00000000 :BAN00041: 41 0.791956 0.876321 0.00000000 :BAN00042: 42 0.812140 0.877605 0.00000000 :BAN00043: 43 0.856368 0.883627 0.00000000 Energy to separate low and high energystates: 0.16563 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08464 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2545 1.3086 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4108 6.0237 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.425450 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.468610 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 1.4799 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3116 0.3251 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301374 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446411 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3489 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985873 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389378716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212741502 Ry :2S 001: 2S -59.140081289 Ry :2PP001: 2P* -50.842081481 Ry :2P 001: 2P -49.924675041 Ry :3S 001: 3S -5.804099074 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.111 0.000 0.000 -402.111 :1S 002: 1S -152.083111299 Ry :2S 002: 2S -11.711770208 Ry :2PP002: 2P* -8.117187767 Ry :2P 002: 2P -8.049869819 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508445537 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.405 0.000 0.000 -788.405 :1S 004: 1S -2844.632363569 Ry :2S 004: 2S -451.616566429 Ry :2PP004: 2P* -425.830865680 Ry :2P 004: 2P -395.465516021 Ry :3S 004: 3S -95.621499114 Ry :3PP004: 3P* -84.755534942 Ry :3P 004: 3P -78.837055310 Ry :3DD004: 3D* -59.815202391 Ry :3D 004: 3D -58.549045574 Ry :4S 004: 4S -18.327680513 Ry :4PP004: 4P* -14.330893110 Ry :4P 004: 4P -13.073157912 Ry :4DD004: 4D* -6.524821201 Ry :4D 004: 4D -6.306719118 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178929 0.000000 14883.143332 14889.322261 :RTO002: 2 12.235540 0.000000 2355.955331 2368.190871 :RTO003: 3 15.205466 0.000000 304.046979 319.252445 :RTO004: 4 321.394348 0.000000 350518.770610 350840.164958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001257 :DIS : CHARGE DISTANCE ( 0.0018341 for atom 1 spin 1) 0.0008179 :BIG check (qbig,qrms,qtot) 0.611D-03 0.771D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.168D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.118D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.933D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.188D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9821 Expected 0.0738 Next 0.0733 All 0.9828 :INFO : Bounds 0.527D-01 0.200D+00 0.136D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 0.982 PRED 0.074 NEXT 0.073 :INFO : DMIXM and Projections 0.527D-01 0.733D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.362D-03 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.769D-04 |PRATT|= 0.164D-02 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024219 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.908 0.000 0.000 43.908 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 43.908 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 43.908000000 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 -------- --------- :ITE243:243. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.51670 *10**21 V / m**2 V20 TOT/SRF= 1.31350 -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 -0.75835 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 = 0.33814E+00 :EFG002: EFG = -0.55311 *10**21 V / m**2 V20 TOT/SRF= -0.47901 -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 0.27655 0.00000 0.00000 0.27655 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.27655 0.00000 0.00000 0.00000 -0.55311 0.00000 0.00000 -0.55311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22405 *10**21 V / m**2 V20 TOT/SRF= 1.06005 -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 -0.61202 0.00000 0.00000 -0.61202 0.00000 0.00000 0.00000 -0.61202 0.00000 0.00000 -0.61202 0.00000 0.00000 0.00000 1.22405 0.00000 0.00000 1.22405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10368E+00 :EFG004: EFG = 0.99554 *10**21 V / m**2 V20 TOT/SRF= 0.86216 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49777 0.00000 0.00000 -0.49777 0.00000 0.00000 0.00000 -0.49777 0.00000 0.00000 -0.49777 0.00000 0.00000 0.00000 0.99554 0.00000 0.00000 0.99554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.041 0.000 0.000 446.041 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 915.847 0.000 0.000 915.847 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127003E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127003E-02 :DEN : DENSITY INTEGRALS = -15949.612240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22450 -0.39511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61818 0.22450 -0.84268 v5,v5c,v5x -1.20948 -0.39511 -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 0.35852 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173252 -3.3173252 -3.3122207 -3.3122207 -3.3028413 :EIG00006: -3.3016929 -1.6920241 -1.6745790 -0.7684657 -0.6609152 :EIG00011: -0.5037468 -0.5037468 -0.4788971 -0.4687168 -0.4687168 :EIG00016: -0.3801947 -0.2202309 -0.1128172 0.2688342 0.3088193 :EIG00021: 0.3140295 0.3301094 0.3301094 0.3443514 0.3443514 :EIG00026: 0.3574355 0.4021280 0.4068756 0.4068756 0.4516728 :EIG00031: 0.4516728 0.5186582 0.5516855 0.5818625 0.5864895 :EIG00036: 0.5864895 0.6063285 0.7365354 0.7877632 0.8010110 :EIG00041: 0.8010110 0.8121393 0.8757504 0.8795752 0.8887494 :EIG00046: 0.8887494 0.8983548 0.8983548 0.9001100 0.9017907 :EIG00051: 0.9101831 0.9101831 0.9148079 0.9189046 0.9234697 :EIG00056: 0.9234697 0.9544892 0.9732735 0.9995510 1.0321915 :EIG00061: 1.0551769 1.0893930 1.1238035 1.1238035 1.1243410 :EIG00066: 1.1298048 1.1298048 1.2247063 1.2977953 1.2977953 :EIG00071: 1.3100546 1.3894574 1.4506530 1.4506530 1.4804037 :EIG00076: 1.5034206 1.5181552 1.5726907 1.6782659 1.6782659 :EIG00081: 1.7022976 1.7505265 1.7505265 1.9064281 1.9473568 :EIG00086: 1.9473568 1.9628215 1.9911052 1.9911052 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383720 0.449558 2.00000000 :BAN00029: 29 0.402152 0.452484 2.00000000 :BAN00030: 30 0.424857 0.463682 2.00000000 :BAN00031: 31 0.451673 0.479324 2.00000000 :BAN00032: 32 0.465863 0.524613 2.00000000 :BAN00033: 33 0.492232 0.551686 2.00000000 :BAN00034: 34 0.494493 0.586897 1.99768973 :BAN00035: 35 0.522688 0.586897 1.99504571 :BAN00036: 36 0.531651 0.600014 1.77921031 :BAN00037: 37 0.551445 0.708457 0.12151382 :BAN00038: 38 0.553076 0.738193 0.10654043 :BAN00039: 39 0.628975 0.788959 0.00000000 :BAN00040: 40 0.629396 0.801011 0.00000000 :BAN00041: 41 0.791955 0.876321 0.00000000 :BAN00042: 42 0.812139 0.877605 0.00000000 :BAN00043: 43 0.856367 0.883627 0.00000000 Energy to separate low and high energystates: 0.16563 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08464 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3506 6.3747 6.1136 0.0246 2.0956 4.2791 0.0000 1.2545 1.3086 1.0702 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: 0.0968 -0.1870 6.0591 -3.2696 0.0899 -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: 0.2538 0.4000 0.3156 0.4108 6.0237 0.5062 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.425600 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6844 0.0994 0.0103 0.5633 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4106 1.6668 0.4112 0.0980 0.5000 0.0098 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.468591 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 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3116 0.3251 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301378 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446411 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3489 0.3605 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.985934 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389413328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212743165 Ry :2S 001: 2S -59.140082673 Ry :2PP001: 2P* -50.842082893 Ry :2P 001: 2P -49.924676451 Ry :3S 001: 3S -5.804100699 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.125 0.000 0.000 -402.125 :1S 002: 1S -152.083115193 Ry :2S 002: 2S -11.711773314 Ry :2PP002: 2P* -8.117190932 Ry :2P 002: 2P -8.049872980 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508446118 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.370 0.000 0.000 -788.370 :1S 004: 1S -2844.632371152 Ry :2S 004: 2S -451.616573071 Ry :2PP004: 2P* -425.830872529 Ry :2P 004: 2P -395.465522797 Ry :3S 004: 3S -95.621503834 Ry :3PP004: 3P* -84.755539760 Ry :3P 004: 3P -78.837060022 Ry :3DD004: 3D* -59.815207379 Ry :3D 004: 3D -58.549050526 Ry :4S 004: 4S -18.327682738 Ry :4PP004: 4P* -14.330895244 Ry :4P 004: 4P -13.073159912 Ry :4DD004: 4D* -6.524822956 Ry :4D 004: 4D -6.306720830 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.178934 0.000000 14883.143287 14889.322221 :RTO002: 2 12.235549 0.000000 2355.955340 2368.190889 :RTO003: 3 15.205470 0.000000 304.046982 319.252452 :RTO004: 4 321.394430 0.000000 350518.771015 350840.165444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9037214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024219 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001496 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001221 :DIS : CHARGE DISTANCE ( 0.0018306 for atom 1 spin 1) 0.0008169 :BIG check (qbig,qrms,qtot) 0.610D-03 0.770D-03 0.817D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.168D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.117D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.954D+00 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9984 Expected 0.0733 Next 0.7549 All 0.9982 :INFO : Bounds 0.528D-01 0.200D+00 0.132D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 0.998 PRED 0.073 NEXT 0.755 :INFO : DMIXM and Projections 0.528D-01 0.755D+00 :DIRP : |BROYD|= 0.357D-02 |PRATT|= 0.384D-03 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.164D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188186 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.916 0.000 0.000 43.916 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.477 0.000 0.000 127.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.916 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.477000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51625E+00 :EFG001: EFG = 1.47387 *10**21 V / m**2 V20 TOT/SRF= 1.27641 -0.07533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73693 0.00000 0.00000 -0.73693 0.00000 0.00000 0.00000 -0.73693 0.00000 0.00000 -0.73693 0.00000 0.00000 0.00000 1.47387 0.00000 0.00000 1.47387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33780E+00 :EFG002: EFG = -0.56311 *10**21 V / m**2 V20 TOT/SRF= -0.48767 -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 0.28156 0.00000 0.00000 0.28156 0.00000 0.00000 0.00000 0.28156 0.00000 0.00000 0.28156 0.00000 0.00000 0.00000 -0.56311 0.00000 0.00000 -0.56311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = 1.22695 *10**21 V / m**2 V20 TOT/SRF= 1.06257 -0.05351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61348 0.00000 0.00000 -0.61348 0.00000 0.00000 0.00000 -0.61348 0.00000 0.00000 -0.61348 0.00000 0.00000 0.00000 1.22695 0.00000 0.00000 1.22695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10400E+00 :EFG004: EFG = 0.97788 *10**21 V / m**2 V20 TOT/SRF= 0.84687 0.00507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48894 0.00000 0.00000 -0.48894 0.00000 0.00000 0.00000 -0.48894 0.00000 0.00000 -0.48894 0.00000 0.00000 0.00000 0.97788 0.00000 0.00000 0.97788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.470 0.000 0.000 451.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 906.385 0.000 0.000 906.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4624517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4624517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826972E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749327E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127408E-02 :DEN : DENSITY INTEGRALS = -15949.551105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39586 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61773 0.22498 -0.84271 v5,v5c,v5x -1.21025 -0.39586 -0.81439 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35854 1.00372 -0.64518 v5,v5c,v5x 0.35854 1.00372 -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)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178624 -3.3178624 -3.3127574 -3.3127574 -3.3030712 :EIG00006: -3.3019225 -1.6918039 -1.6743712 -0.7681299 -0.6605089 :EIG00011: -0.5034695 -0.5034695 -0.4787199 -0.4684587 -0.4684587 :EIG00016: -0.3800249 -0.2206265 -0.1131780 0.2688574 0.3085979 :EIG00021: 0.3144152 0.3304084 0.3304084 0.3440042 0.3440042 :EIG00026: 0.3573535 0.4015237 0.4065203 0.4065203 0.4520184 :EIG00031: 0.4520184 0.5183933 0.5510874 0.5817053 0.5861038 :EIG00036: 0.5861038 0.6057468 0.7365088 0.7877657 0.8007686 :EIG00041: 0.8007686 0.8121881 0.8752809 0.8797274 0.8888612 :EIG00046: 0.8888612 0.8983972 0.8983972 0.9001780 0.9018338 :EIG00051: 0.9102225 0.9102225 0.9146765 0.9189921 0.9235619 :EIG00056: 0.9235619 0.9547511 0.9732577 0.9997400 1.0321910 :EIG00061: 1.0554514 1.0893595 1.1237431 1.1237431 1.1244679 :EIG00066: 1.1298265 1.1298265 1.2247703 1.2978108 1.2978108 :EIG00071: 1.3101439 1.3893512 1.4505905 1.4505905 1.4800416 :EIG00076: 1.5031309 1.5180137 1.5728314 1.6781429 1.6781429 :EIG00081: 1.7019788 1.7506499 1.7506499 1.9063842 1.9473887 :EIG00086: 1.9473887 1.9627655 1.9909860 1.9909860 ******************************************************** :KPT : NUMBER 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 0.449253 2.00000000 :BAN00029: 29 0.401547 0.452644 2.00000000 :BAN00030: 30 0.424918 0.463800 2.00000000 :BAN00031: 31 0.452018 0.478832 2.00000000 :BAN00032: 32 0.465505 0.524345 2.00000000 :BAN00033: 33 0.492013 0.551087 2.00000000 :BAN00034: 34 0.494073 0.586519 1.99798665 :BAN00035: 35 0.522238 0.586519 1.99581604 :BAN00036: 36 0.531338 0.599881 1.77733936 :BAN00037: 37 0.551068 0.708248 0.12195862 :BAN00038: 38 0.552702 0.738128 0.10689933 :BAN00039: 39 0.628499 0.788793 0.00000000 :BAN00040: 40 0.628921 0.800769 0.00000000 :BAN00041: 41 0.791743 0.876458 0.00000000 :BAN00042: 42 0.812188 0.877699 0.00000000 :BAN00043: 43 0.856400 0.883671 0.00000000 Energy to separate low and high energystates: 0.16517 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08442 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3507 6.3748 6.1153 0.0246 2.0956 4.2792 0.0000 1.2536 1.3093 1.0710 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1874 6.0591 -3.2700 0.0900 -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: 0.2538 0.4000 0.3157 0.4107 6.0252 0.5059 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.492974 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6842 0.0995 0.0103 0.5631 1.1211 0.0000 0.0169 0.0238 0.0227 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: 1.0286 -0.1478 0.0177 -0.3363 0.0014 -1.4325 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.4105 1.6665 0.4111 0.0981 0.4996 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.460757 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418677 :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: 1.8551 -0.6652 0.1814 -0.5475 0.0310 -0.6231 0.0092 -0.6566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3113 0.3251 0.0161 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303248 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: 1.8918 5.0039 0.3808 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 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: 1.8435 -1.6655 4.7158 -0.4832 0.0204 -0.5304 0.0062 -0.5548 Q-s-hi E-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 0.2881 0.3488 0.3604 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 1.001376 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395820393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8265208616 = 26.1646275493 sum_i Sigma_oo(i)*n(i)/2= 81.8147344032 *n/2= 81.8568913055 :EORB -0.592453579672 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213234677 Ry :2S 001: 2S -59.140478509 Ry :2PP001: 2P* -50.842488592 Ry :2P 001: 2P -49.925081295 Ry :3S 001: 3S -5.804525868 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 405.517 0.000 0.000 -405.517 :1S 002: 1S -152.083619437 Ry :2S 002: 2S -11.712197122 Ry :2PP002: 2P* -8.117620548 Ry :2P 002: 2P -8.050302329 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508280268 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 780.772 0.000 0.000 -780.772 :1S 004: 1S -2844.633277945 Ry :2S 004: 2S -451.617341089 Ry :2PP004: 2P* -425.831671717 Ry :2P 004: 2P -395.466311013 Ry :3S 004: 3S -95.621980931 Ry :3PP004: 3P* -84.756031523 Ry :3P 004: 3P -78.837536065 Ry :3DD004: 3D* -59.815725076 Ry :3D 004: 3D -58.549562776 Ry :4S 004: 4S -18.327799185 Ry :4PP004: 4P* -14.330999561 Ry :4P 004: 4P -13.073245870 Ry :4DD004: 4D* -6.524876965 Ry :4D 004: 4D -6.306769062 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.180110 0.000000 14883.138923 14889.319033 :RTO002: 2 12.236801 0.000000 2355.956412 2368.193212 :RTO003: 3 15.205819 0.000000 304.047365 319.253184 :RTO004: 4 321.401973 0.000000 350518.831130 350840.233103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8696264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9036916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188186 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006157 :DIS : CHARGE DISTANCE ( 0.0013401 for atom 2 spin 1) 0.0007630 :BIG check (qbig,qrms,qtot) 0.447D-03 0.602D-03 0.763D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73953 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14380 DISTAN 0.815D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.949D+00 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.181D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.7590 Expected 0.7549 Next 0.9756 All 0.7015 :INFO : Bounds 0.753D-01 0.200D+00 0.103D+00 0.753D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 0.759 PRED 0.755 NEXT 0.976 :INFO : DMIXM and Projections 0.753D-01 0.976D+00 :DIRP : |BROYD|= 0.743D-03 |PRATT|= 0.445D-03 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.164D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433963 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.953 0.000 0.000 45.953 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 125.613 0.000 0.000 125.613 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 45.953 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 125.613 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 45.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 125.613000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51628E+00 :EFG001: EFG = 1.47750 *10**21 V / m**2 V20 TOT/SRF= 1.27955 -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 -0.73875 0.00000 0.00000 -0.73875 0.00000 0.00000 0.00000 -0.73875 0.00000 0.00000 -0.73875 0.00000 0.00000 0.00000 1.47750 0.00000 0.00000 1.47750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33785E+00 :EFG002: EFG = -0.56554 *10**21 V / m**2 V20 TOT/SRF= -0.48977 -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 0.28277 0.00000 0.00000 0.28277 0.00000 0.00000 0.00000 0.28277 0.00000 0.00000 0.28277 0.00000 0.00000 0.00000 -0.56554 0.00000 0.00000 -0.56554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66606E+00 :EFG003: EFG = 1.22700 *10**21 V / m**2 V20 TOT/SRF= 1.06261 -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 -0.61350 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 = 0.10397E+00 :EFG004: EFG = 0.97690 *10**21 V / m**2 V20 TOT/SRF= 0.84602 0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48845 0.00000 0.00000 -0.48845 0.00000 0.00000 0.00000 -0.48845 0.00000 0.00000 -0.48845 0.00000 0.00000 0.00000 0.97690 0.00000 0.00000 0.97690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.257 0.000 0.000 451.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 909.507 0.000 0.000 909.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4622787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749426E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749426E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127625E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127625E-02 :DEN : DENSITY INTEGRALS = -15949.551173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22491 -0.39585 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61780 0.22491 -0.84271 v5,v5c,v5x -1.21024 -0.39585 -0.81439 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35854 1.00371 -0.64518 v5,v5c,v5x 0.35854 1.00371 -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)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178349 -3.3178349 -3.3127298 -3.3127298 -3.3030270 :EIG00006: -3.3018783 -1.6918466 -1.6744128 -0.7681743 -0.6605616 :EIG00011: -0.5035112 -0.5035112 -0.4787538 -0.4684984 -0.4684984 :EIG00016: -0.3800569 -0.2205858 -0.1131228 0.2688504 0.3086350 :EIG00021: 0.3143705 0.3303700 0.3303700 0.3440415 0.3440415 :EIG00026: 0.3573497 0.4015477 0.4065574 0.4065574 0.4519714 :EIG00031: 0.4519714 0.5184310 0.5511118 0.5817393 0.5861365 :EIG00036: 0.5861365 0.6057713 0.7365194 0.7877675 0.8008085 :EIG00041: 0.8008085 0.8121743 0.8753096 0.8796708 0.8888106 :EIG00046: 0.8888106 0.8983562 0.8983562 0.9001347 0.9018026 :EIG00051: 0.9101767 0.9101767 0.9146847 0.9189475 0.9235098 :EIG00056: 0.9235098 0.9547241 0.9732232 0.9997165 1.0321710 :EIG00061: 1.0554174 1.0893556 1.1237465 1.1237465 1.1244655 :EIG00066: 1.1298129 1.1298129 1.2247676 1.2978110 1.2978110 :EIG00071: 1.3101334 1.3893611 1.4505987 1.4505987 1.4800791 :EIG00076: 1.5031689 1.5180416 1.5728205 1.6781484 1.6781484 :EIG00081: 1.7020012 1.7506401 1.7506401 1.9063913 1.9473962 :EIG00086: 1.9473962 1.9627662 1.9909974 1.9909974 ******************************************************** :KPT : NUMBER 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 0.449270 2.00000000 :BAN00029: 29 0.401571 0.452616 2.00000000 :BAN00030: 30 0.424892 0.463828 2.00000000 :BAN00031: 31 0.451971 0.478859 2.00000000 :BAN00032: 32 0.465535 0.524382 2.00000000 :BAN00033: 33 0.492042 0.551112 2.00000000 :BAN00034: 34 0.494102 0.586551 1.99798820 :BAN00035: 35 0.522267 0.586551 1.99581831 :BAN00036: 36 0.531369 0.599913 1.77727782 :BAN00037: 37 0.551093 0.708277 0.12198758 :BAN00038: 38 0.552729 0.738141 0.10692809 :BAN00039: 39 0.628530 0.788820 0.00000000 :BAN00040: 40 0.628952 0.800808 0.00000000 :BAN00041: 41 0.791778 0.876406 0.00000000 :BAN00042: 42 0.812174 0.877659 0.00000000 :BAN00043: 43 0.856377 0.883637 0.00000000 Energy to separate low and high energystates: 0.16521 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08445 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1196 0.0246 2.0954 4.2792 0.0000 1.2485 1.3152 1.0688 2.4871 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0969 -0.1874 6.0591 -3.2700 0.0900 -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: 0.2536 0.3999 0.3155 0.4118 6.0296 0.5057 0.0195 0.4407 :VZZ001: EFG INSIDE SPHERE 1 = 1.694356 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6835 0.0995 0.0103 0.5626 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0286 -0.1477 0.0177 -0.3362 0.0014 -1.4325 0.0004 -1.9346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4100 1.6658 0.4108 0.0981 0.5000 0.0099 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.432028 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418477 :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: 1.8551 -0.6653 0.1814 -0.5476 0.0310 -0.6231 0.0092 -0.6567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3933 4.3111 0.3251 0.0161 0.3681 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307549 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445897 :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 0.3806 0.1626 1.6676 3.3363 0.0000 0.0455 0.0477 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: 1.8435 -1.6656 4.7159 -0.4832 0.0204 -0.5304 0.0062 -0.5549 Q-s-hi E-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 0.2881 0.3482 0.3602 0.3454 0.1563 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.999712 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.398390581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213095029 Ry :2S 001: 2S -59.140381189 Ry :2PP001: 2P* -50.842385100 Ry :2P 001: 2P -49.924978364 Ry :3S 001: 3S -5.804491723 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 405.295 0.000 0.000 -405.295 :1S 002: 1S -152.083480981 Ry :2S 002: 2S -11.712075325 Ry :2PP002: 2P* -8.117497392 Ry :2P 002: 2P -8.050179267 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508331568 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 783.428 0.000 0.000 -783.428 :1S 004: 1S -2844.633305513 Ry :2S 004: 2S -451.617378183 Ry :2PP004: 2P* -425.831706715 Ry :2P 004: 2P -395.466346747 Ry :3S 004: 3S -95.622034151 Ry :3PP004: 3P* -84.756084000 Ry :3P 004: 3P -78.837589190 Ry :3DD004: 3D* -59.815776278 Ry :3D 004: 3D -58.549614234 Ry :4S 004: 4S -18.327857370 Ry :4PP004: 4P* -14.331057408 Ry :4P 004: 4P -13.073303457 Ry :4DD004: 4D* -6.524933564 Ry :4D 004: 4D -6.306825544 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.177163 0.000000 14883.137441 14889.314604 :RTO002: 2 12.231233 0.000000 2355.956275 2368.187508 :RTO003: 3 15.205733 0.000000 304.047369 319.253101 :RTO004: 4 321.399589 0.000000 350518.830364 350840.229952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7138368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8736229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184767 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003527 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006931 :DIS : CHARGE DISTANCE ( 0.0027230 for atom 1 spin 1) 0.0010275 :BIG check (qbig,qrms,qtot) 0.908D-03 0.101D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73888 DISTAN 0.240D-02 % :CHARG: CLM CHARGE TOTAL 6.14381 DISTAN 0.123D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.993D+00 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 1.6343 Expected 0.9756 Next 0.4044 All 1.5288 :INFO : Bounds 0.492D-01 0.200D+00 0.247D+00 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 1.634 PRED 0.976 NEXT 0.404 :INFO : DMIXM and Projections 0.492D-01 0.404D+00 :DIRP : |BROYD|= 0.301D-02 |PRATT|= 0.503D-03 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.813D-02 |PRATT|= 0.164D-02 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.962 0.000 0.000 45.962 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.079 0.000 0.000 126.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 45.962 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 45.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.079000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51674E+00 :EFG001: EFG = 1.49918 *10**21 V / m**2 V20 TOT/SRF= 1.29833 -0.07478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74959 0.00000 0.00000 -0.74959 0.00000 0.00000 0.00000 -0.74959 0.00000 0.00000 -0.74959 0.00000 0.00000 0.00000 1.49918 0.00000 0.00000 1.49918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33810E+00 :EFG002: EFG = -0.55215 *10**21 V / m**2 V20 TOT/SRF= -0.47817 -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 0.27607 0.00000 0.00000 0.27607 0.00000 0.00000 0.00000 0.27607 0.00000 0.00000 0.27607 0.00000 0.00000 0.00000 -0.55215 0.00000 0.00000 -0.55215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66568E+00 :EFG003: EFG = 1.22491 *10**21 V / m**2 V20 TOT/SRF= 1.06081 -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 -0.61246 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 1.22491 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 = 0.10373E+00 :EFG004: EFG = 0.99611 *10**21 V / m**2 V20 TOT/SRF= 0.86266 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49806 0.00000 0.00000 -0.49806 0.00000 0.00000 0.00000 -0.49806 0.00000 0.00000 -0.49806 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 0.99611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.565 0.000 0.000 446.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 915.241 0.000 0.000 915.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636453E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749599E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749599E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127329E-02 :DEN : DENSITY INTEGRALS = -15949.600671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22456 -0.39527 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61812 0.22456 -0.84269 v5,v5c,v5x -1.20965 -0.39527 -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 0.35852 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3173845 -3.3173845 -3.3122796 -3.3122796 -3.3027983 :EIG00006: -3.3016498 -1.6920170 -1.6745741 -0.7684368 -0.6608803 :EIG00011: -0.5037232 -0.5037232 -0.4788901 -0.4686964 -0.4686964 :EIG00016: -0.3801910 -0.2202966 -0.1128650 0.2688281 0.3087969 :EIG00021: 0.3140694 0.3301368 0.3301368 0.3443158 0.3443158 :EIG00026: 0.3574110 0.4020298 0.4068277 0.4068277 0.4517023 :EIG00031: 0.4517023 0.5186622 0.5515981 0.5818738 0.5864554 :EIG00036: 0.5864554 0.6062470 0.7365257 0.7877687 0.8009995 :EIG00041: 0.8009995 0.8121296 0.8756831 0.8795510 0.8887189 :EIG00046: 0.8887189 0.8983160 0.8983160 0.9000748 0.9017603 :EIG00051: 0.9101392 0.9101392 0.9147817 0.9188722 0.9234334 :EIG00056: 0.9234334 0.9545234 0.9732312 0.9995680 1.0321644 :EIG00061: 1.0552075 1.0893817 1.1237829 1.1237829 1.1243550 :EIG00066: 1.1297928 1.1297928 1.2247194 1.2977894 1.2977894 :EIG00071: 1.3100609 1.3894359 1.4506371 1.4506371 1.4803533 :EIG00076: 1.5033778 1.5181341 1.5727079 1.6782411 1.6782411 :EIG00081: 1.7022412 1.7505393 1.7505393 1.9064207 1.9473651 :EIG00086: 1.9473651 1.9628078 1.9910838 1.9910838 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383669 0.449510 2.00000000 :BAN00029: 29 0.402054 0.452489 2.00000000 :BAN00030: 30 0.424836 0.463702 2.00000000 :BAN00031: 31 0.451702 0.479259 2.00000000 :BAN00032: 32 0.465832 0.524617 2.00000000 :BAN00033: 33 0.492218 0.551598 2.00000000 :BAN00034: 34 0.494450 0.586863 1.99774463 :BAN00035: 35 0.522640 0.586863 1.99518728 :BAN00036: 36 0.531630 0.600022 1.77872862 :BAN00037: 37 0.551392 0.708441 0.12165986 :BAN00038: 38 0.553029 0.738179 0.10667961 :BAN00039: 39 0.628923 0.788949 0.00000000 :BAN00040: 40 0.629345 0.800999 0.00000000 :BAN00041: 41 0.791946 0.876297 0.00000000 :BAN00042: 42 0.812130 0.877582 0.00000000 :BAN00043: 43 0.856347 0.883598 0.00000000 Energy to separate low and high energystates: 0.16556 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08463 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1180 0.0246 2.0954 4.2791 0.0000 1.2491 1.3147 1.0681 2.4861 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1871 6.0591 -3.2696 0.0900 -0.1328 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: 0.2536 0.4000 0.3154 0.4119 6.0280 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.647998 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6838 0.0994 0.0103 0.5628 1.1210 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1474 0.0176 -0.3368 0.0014 -1.4328 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4101 1.6662 0.4108 0.0980 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.439278 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418819 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3251 0.0161 0.3682 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.306227 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446094 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3603 0.3455 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.986949 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392860644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212589457 Ry :2S 001: 2S -59.139974740 Ry :2PP001: 2P* -50.841967164 Ry :2P 001: 2P -49.924561447 Ry :3S 001: 3S -5.804119478 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.183 0.000 0.000 -402.183 :1S 002: 1S -152.083174669 Ry :2S 002: 2S -11.711808439 Ry :2PP002: 2P* -8.117228030 Ry :2P 002: 2P -8.049910004 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508515354 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.903 0.000 0.000 -787.903 :1S 004: 1S -2844.632556397 Ry :2S 004: 2S -451.616748896 Ry :2PP004: 2P* -425.831050418 Ry :2P 004: 2P -395.465699947 Ry :3S 004: 3S -95.621655059 Ry :3PP004: 3P* -84.755692363 Ry :3P 004: 3P -78.837210872 Ry :3DD004: 3D* -59.815362412 Ry :3D 004: 3D -58.549205012 Ry :4S 004: 4S -18.327774489 Ry :4PP004: 4P* -14.330983949 Ry :4P 004: 4P -13.073244524 Ry :4DD004: 4D* -6.524899221 Ry :4D 004: 4D -6.306795723 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176288 0.000000 14883.140016 14889.316304 :RTO002: 2 12.230485 0.000000 2355.955580 2368.186065 :RTO003: 3 15.205611 0.000000 304.047135 319.252746 :RTO004: 4 321.394429 0.000000 350518.779916 350840.174345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7159561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001759 :DIS : CHARGE DISTANCE ( 0.0015540 for atom 1 spin 1) 0.0005490 :BIG check (qbig,qrms,qtot) 0.518D-03 0.567D-03 0.549D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73818 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.684D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.5949 Expected 0.4044 Next 0.5440 All 0.5635 :INFO : Bounds 0.874D-01 0.200D+00 0.184D+00 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 0.595 PRED 0.404 NEXT 0.544 :INFO : DMIXM and Projections 0.874D-01 0.544D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.550D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.164D-02 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188571 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.382 0.000 0.000 44.382 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.338 0.000 0.000 127.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.382 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.382000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.338000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51685E+00 :EFG001: EFG = 1.48857 *10**21 V / m**2 V20 TOT/SRF= 1.28914 -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 -0.74429 0.00000 0.00000 -0.74429 0.00000 0.00000 0.00000 -0.74429 0.00000 0.00000 -0.74429 0.00000 0.00000 0.00000 1.48857 0.00000 0.00000 1.48857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.54503 *10**21 V / m**2 V20 TOT/SRF= -0.47201 -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 0.27252 0.00000 0.00000 0.27252 0.00000 0.00000 0.00000 0.27252 0.00000 0.00000 0.27252 0.00000 0.00000 0.00000 -0.54503 0.00000 0.00000 -0.54503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22509 *10**21 V / m**2 V20 TOT/SRF= 1.06096 -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 -0.61255 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 = 0.10367E+00 :EFG004: EFG = 1.00037 *10**21 V / m**2 V20 TOT/SRF= 0.86634 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50018 0.00000 0.00000 -0.50018 0.00000 0.00000 0.00000 -0.50018 0.00000 0.00000 -0.50018 0.00000 0.00000 0.00000 1.00037 0.00000 0.00000 1.00037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.007 0.000 0.000 445.007 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.882 0.000 0.000 914.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126939E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126939E-02 :DEN : DENSITY INTEGRALS = -15949.619121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22449 -0.84268 v5,v5c,v5x -1.20944 -0.39507 -0.81438 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35851 1.00368 -0.64518 v5,v5c,v5x 0.35851 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171550 -3.3171550 -3.3120497 -3.3120497 -3.3025735 :EIG00006: -3.3014248 -1.6920546 -1.6746103 -0.7684940 -0.6609440 :EIG00011: -0.5037704 -0.5037704 -0.4789253 -0.4687415 -0.4687415 :EIG00016: -0.3802184 -0.2202080 -0.1127840 0.2688422 0.3088751 :EIG00021: 0.3140047 0.3300905 0.3300905 0.3444452 0.3444452 :EIG00026: 0.3574538 0.4022275 0.4069355 0.4069355 0.4516556 :EIG00031: 0.4516556 0.5188240 0.5518152 0.5819866 0.5866267 :EIG00036: 0.5866267 0.6064643 0.7365331 0.7877943 0.8011060 :EIG00041: 0.8011060 0.8121192 0.8758318 0.8795327 0.8887059 :EIG00046: 0.8887059 0.8983084 0.8983084 0.9000639 0.9017550 :EIG00051: 0.9101353 0.9101353 0.9148097 0.9188617 0.9234270 :EIG00056: 0.9234270 0.9544735 0.9732528 0.9995383 1.0321747 :EIG00061: 1.0551597 1.0894103 1.1237990 1.1237990 1.1243335 :EIG00066: 1.1297939 1.1297939 1.2247263 1.2977934 1.2977934 :EIG00071: 1.3100565 1.3894593 1.4506544 1.4506544 1.4804455 :EIG00076: 1.5034314 1.5181678 1.5726803 1.6782778 1.6782778 :EIG00081: 1.7023170 1.7505261 1.7505261 1.9064372 1.9473683 :EIG00086: 1.9473683 1.9628245 1.9911093 1.9911093 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383783 0.449616 2.00000000 :BAN00029: 29 0.402251 0.452480 2.00000000 :BAN00030: 30 0.424904 0.463664 2.00000000 :BAN00031: 31 0.451656 0.479449 2.00000000 :BAN00032: 32 0.465995 0.524784 2.00000000 :BAN00033: 33 0.492327 0.551815 2.00000000 :BAN00034: 34 0.494636 0.587031 1.99765341 :BAN00035: 35 0.522833 0.587031 1.99494951 :BAN00036: 36 0.531791 0.600118 1.77898863 :BAN00037: 37 0.551517 0.708533 0.12167583 :BAN00038: 38 0.553166 0.738202 0.10673262 :BAN00039: 39 0.629124 0.789025 0.00000000 :BAN00040: 40 0.629545 0.801106 0.00000000 :BAN00041: 41 0.792043 0.876281 0.00000000 :BAN00042: 42 0.812119 0.877574 0.00000000 :BAN00043: 43 0.856351 0.883599 0.00000000 Energy to separate low and high energystates: 0.16567 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08475 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65277 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0954 4.2791 0.0000 1.2490 1.3145 1.0680 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2694 0.0899 -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: 0.2536 0.4000 0.3154 0.4120 6.0269 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.656130 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6840 0.0995 0.0103 0.5629 1.1211 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4329 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4102 1.6664 0.4109 0.0981 0.5005 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.441600 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306103 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446231 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3604 0.3455 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.982656 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387916944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212369578 Ry :2S 001: 2S -59.139725181 Ry :2PP001: 2P* -50.841720930 Ry :2P 001: 2P -49.924314928 Ry :3S 001: 3S -5.803886704 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.036 0.000 0.000 -401.036 :1S 002: 1S -152.083034929 Ry :2S 002: 2S -11.711702923 Ry :2PP002: 2P* -8.117119655 Ry :2P 002: 2P -8.049801756 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508533978 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.544 0.000 0.000 -787.544 :1S 004: 1S -2844.632438072 Ry :2S 004: 2S -451.616642852 Ry :2PP004: 2P* -425.830941612 Ry :2P 004: 2P -395.465592117 Ry :3S 004: 3S -95.621577657 Ry :3PP004: 3P* -84.755613452 Ry :3P 004: 3P -78.837133715 Ry :3DD004: 3D* -59.815280815 Ry :3D 004: 3D -58.549123994 Ry :4S 004: 4S -18.327746706 Ry :4PP004: 4P* -14.330958326 Ry :4P 004: 4P -13.073221926 Ry :4DD004: 4D* -6.524882422 Ry :4D 004: 4D -6.306779911 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175991 0.000000 14883.140785 14889.316776 :RTO002: 2 12.230195 0.000000 2355.955191 2368.185386 :RTO003: 3 15.205549 0.000000 304.047059 319.252608 :RTO004: 4 321.393243 0.000000 350518.771334 350840.164577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9030079 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189070 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188571 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0004654 for atom 2 spin 1) 0.0002687 :BIG check (qbig,qrms,qtot) 0.155D-03 0.232D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73911 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.314D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.997D+00 :INFO : Block 4 0.212D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.6502 Expected 0.5440 Next 0.8475 All 0.5030 :INFO : Bounds 0.174D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.650 PRED 0.544 NEXT 0.847 :INFO : DMIXM and Projections 0.118D+00 0.847D+00 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.549D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.110D-02 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188791 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.971 0.000 0.000 43.971 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.338 0.000 0.000 127.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.971 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.971000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.338000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51688E+00 :EFG001: EFG = 1.50064 *10**21 V / m**2 V20 TOT/SRF= 1.29959 -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 -0.75032 0.00000 0.00000 -0.75032 0.00000 0.00000 0.00000 -0.75032 0.00000 0.00000 -0.75032 0.00000 0.00000 0.00000 1.50064 0.00000 0.00000 1.50064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.54621 *10**21 V / m**2 V20 TOT/SRF= -0.47304 -0.04996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27311 0.00000 0.00000 0.27311 0.00000 0.00000 0.00000 0.27311 0.00000 0.00000 0.27311 0.00000 0.00000 0.00000 -0.54621 0.00000 0.00000 -0.54621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22566 *10**21 V / m**2 V20 TOT/SRF= 1.06145 -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 -0.61283 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 = 0.10364E+00 :EFG004: EFG = 0.99428 *10**21 V / m**2 V20 TOT/SRF= 0.86107 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49714 0.00000 0.00000 -0.49714 0.00000 0.00000 0.00000 -0.49714 0.00000 0.00000 -0.49714 0.00000 0.00000 0.00000 0.99428 0.00000 0.00000 0.99428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.503 0.000 0.000 444.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 915.917 0.000 0.000 915.917 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126753E-02 :DEN : DENSITY INTEGRALS = -15949.624786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22446 -0.84268 v5,v5c,v5x -1.20936 -0.39499 -0.81437 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170770 -3.3170770 -3.3119716 -3.3119716 -3.3025100 :EIG00006: -3.3013613 -1.6920643 -1.6746196 -0.7684959 -0.6609401 :EIG00011: -0.5037836 -0.5037836 -0.4789367 -0.4687542 -0.4687542 :EIG00016: -0.3802182 -0.2201503 -0.1127201 0.2688649 0.3089219 :EIG00021: 0.3140017 0.3300921 0.3300921 0.3444986 0.3444986 :EIG00026: 0.3574832 0.4022983 0.4069906 0.4069906 0.4516612 :EIG00031: 0.4516612 0.5188731 0.5518939 0.5820295 0.5866838 :EIG00036: 0.5866838 0.6065391 0.7365546 0.7878049 0.8011582 :EIG00041: 0.8011582 0.8121199 0.8758934 0.8795288 0.8887050 :EIG00046: 0.8887050 0.8983093 0.8983093 0.9000636 0.9017610 :EIG00051: 0.9101370 0.9101370 0.9148257 0.9188649 0.9234287 :EIG00056: 0.9234287 0.9544592 0.9732644 0.9995368 1.0321847 :EIG00061: 1.0551459 1.0894255 1.1238187 1.1238187 1.1243454 :EIG00066: 1.1298015 1.1298015 1.2247401 1.2978112 1.2978112 :EIG00071: 1.3100652 1.3894790 1.4506765 1.4506765 1.4804914 :EIG00076: 1.5034666 1.5182014 1.5726779 1.6782925 1.6782925 :EIG00081: 1.7023559 1.7505375 1.7505375 1.9064472 1.9473850 :EIG00086: 1.9473850 1.9628329 1.9911237 1.9911237 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383806 0.449659 2.00000000 :BAN00029: 29 0.402322 0.452496 2.00000000 :BAN00030: 30 0.424945 0.463674 2.00000000 :BAN00031: 31 0.451661 0.479513 2.00000000 :BAN00032: 32 0.466049 0.524835 2.00000000 :BAN00033: 33 0.492376 0.551894 2.00000000 :BAN00034: 34 0.494699 0.587087 1.99763455 :BAN00035: 35 0.522898 0.587087 1.99490162 :BAN00036: 36 0.531848 0.600161 1.77904891 :BAN00037: 37 0.551566 0.708577 0.12167817 :BAN00038: 38 0.553217 0.738229 0.10673675 :BAN00039: 39 0.629194 0.789063 0.00000000 :BAN00040: 40 0.629615 0.801158 0.00000000 :BAN00041: 41 0.792091 0.876278 0.00000000 :BAN00042: 42 0.812120 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883604 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65282 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1165 0.0246 2.0954 4.2791 0.0000 1.2490 1.3145 1.0679 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.4001 0.3154 0.4121 6.0266 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.655305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6839 0.0995 0.0103 0.5629 1.1211 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4102 1.6664 0.4109 0.0981 0.5005 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.441342 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306107 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3604 0.3455 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.981786 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385579574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212361911 Ry :2S 001: 2S -59.139672950 Ry :2PP001: 2P* -50.841674161 Ry :2P 001: 2P -49.924267674 Ry :3S 001: 3S -5.803812014 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.664 0.000 0.000 -400.664 :1S 002: 1S -152.082840058 Ry :2S 002: 2S -11.711553953 Ry :2PP002: 2P* -8.116966558 Ry :2P 002: 2P -8.049648871 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508458300 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.494 0.000 0.000 -788.494 :1S 004: 1S -2844.632492801 Ry :2S 004: 2S -451.616683556 Ry :2PP004: 2P* -425.830985598 Ry :2P 004: 2P -395.465634961 Ry :3S 004: 3S -95.621589960 Ry :3PP004: 3P* -84.755627102 Ry :3P 004: 3P -78.837146083 Ry :3DD004: 3D* -59.815296912 Ry :3D 004: 3D -58.549139610 Ry :4S 004: 4S -18.327741609 Ry :4PP004: 4P* -14.330953353 Ry :4P 004: 4P -13.073216789 Ry :4DD004: 4D* -6.524877922 Ry :4D 004: 4D -6.306775425 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176035 0.000000 14883.141364 14889.317399 :RTO002: 2 12.229660 0.000000 2355.954844 2368.184504 :RTO003: 3 15.205339 0.000000 304.046973 319.252312 :RTO004: 4 321.392772 0.000000 350518.775038 350840.167810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188791 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000603 :DIS : CHARGE DISTANCE ( 0.0003089 for atom 2 spin 1) 0.0001631 :BIG check (qbig,qrms,qtot) 0.103D-03 0.141D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74024 DISTAN 0.995D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.982D+00 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.7667 Expected 0.8475 Next 0.6013 All 0.7326 :INFO : Bounds 0.161D+00 0.200D+00 0.166D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.289 RED 0.767 PRED 0.847 NEXT 0.601 :INFO : DMIXM and Projections 0.161D+00 0.601D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.569D-03 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.352D-02 |PRATT|= 0.108D-02 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188785 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.839 0.000 0.000 43.839 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.423 0.000 0.000 127.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.839 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.839000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.423000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51686E+00 :EFG001: EFG = 1.51810 *10**21 V / m**2 V20 TOT/SRF= 1.31472 -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 -0.75905 0.00000 0.00000 -0.75905 0.00000 0.00000 0.00000 -0.75905 0.00000 0.00000 -0.75905 0.00000 0.00000 0.00000 1.51810 0.00000 0.00000 1.51810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33829E+00 :EFG002: EFG = -0.54096 *10**21 V / m**2 V20 TOT/SRF= -0.46849 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27048 0.00000 0.00000 0.27048 0.00000 0.00000 0.00000 0.27048 0.00000 0.00000 0.27048 0.00000 0.00000 0.00000 -0.54096 0.00000 0.00000 -0.54096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22743 *10**21 V / m**2 V20 TOT/SRF= 1.06299 -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 -0.61372 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 1.22743 0.00000 0.00000 1.22743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10364E+00 :EFG004: EFG = 0.98800 *10**21 V / m**2 V20 TOT/SRF= 0.85563 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49400 0.00000 0.00000 -0.49400 0.00000 0.00000 0.00000 -0.49400 0.00000 0.00000 -0.49400 0.00000 0.00000 0.00000 0.98800 0.00000 0.00000 0.98800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.222 0.000 0.000 443.222 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 916.778 0.000 0.000 916.778 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4669408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4669408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126653E-02 :DEN : DENSITY INTEGRALS = -15949.626588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22446 -0.84268 v5,v5c,v5x -1.20931 -0.39496 -0.81435 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170423 -3.3170423 -3.3119368 -3.3119368 -3.3025084 :EIG00006: -3.3013597 -1.6920610 -1.6746161 -0.7684947 -0.6609410 :EIG00011: -0.5037807 -0.5037807 -0.4789335 -0.4687511 -0.4687511 :EIG00016: -0.3802138 -0.2201078 -0.1126696 0.2688787 0.3089413 :EIG00021: 0.3140001 0.3300957 0.3300957 0.3445176 0.3445176 :EIG00026: 0.3574959 0.4023260 0.4070207 0.4070207 0.4516623 :EIG00031: 0.4516623 0.5188748 0.5519313 0.5820335 0.5866950 :EIG00036: 0.5866950 0.6065684 0.7365634 0.7878072 0.8011832 :EIG00041: 0.8011832 0.8121184 0.8759346 0.8795267 0.8887027 :EIG00046: 0.8887027 0.8983086 0.8983086 0.9000623 0.9017640 :EIG00051: 0.9101360 0.9101360 0.9148388 0.9188646 0.9234272 :EIG00056: 0.9234272 0.9544618 0.9732647 0.9995427 1.0321835 :EIG00061: 1.0551476 1.0894310 1.1238309 1.1238309 1.1243508 :EIG00066: 1.1298093 1.1298093 1.2247579 1.2978224 1.2978224 :EIG00071: 1.3100683 1.3894957 1.4506949 1.4506949 1.4805185 :EIG00076: 1.5034893 1.5182161 1.5726818 1.6782908 1.6782908 :EIG00081: 1.7023839 1.7505488 1.7505488 1.9064475 1.9474004 :EIG00086: 1.9474004 1.9628357 1.9911305 1.9911305 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449670 2.00000000 :BAN00029: 29 0.402350 0.452500 2.00000000 :BAN00030: 30 0.424959 0.463677 2.00000000 :BAN00031: 31 0.451662 0.479532 2.00000000 :BAN00032: 32 0.466059 0.524837 2.00000000 :BAN00033: 33 0.492390 0.551931 2.00000000 :BAN00034: 34 0.494717 0.587098 1.99762902 :BAN00035: 35 0.522916 0.587098 1.99488941 :BAN00036: 36 0.531861 0.600166 1.77915258 :BAN00037: 37 0.551587 0.708596 0.12163637 :BAN00038: 38 0.553236 0.738242 0.10669262 :BAN00039: 39 0.629218 0.789080 0.00000000 :BAN00040: 40 0.629639 0.801183 0.00000000 :BAN00041: 41 0.792113 0.876276 0.00000000 :BAN00042: 42 0.812118 0.877576 0.00000000 :BAN00043: 43 0.856358 0.883606 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08481 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1166 0.0246 2.0954 4.2791 0.0000 1.2491 1.3144 1.0678 2.4852 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.4001 0.3154 0.4121 6.0266 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.647880 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6838 0.0994 0.0103 0.5628 1.1210 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4327 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4102 1.6662 0.4109 0.0981 0.5005 0.0098 0.5108 :VZZ002: EFG INSIDE SPHERE 2 = -0.441595 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418864 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305942 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: 1.8918 5.0040 0.3809 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3456 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.981360 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384556814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212337472 Ry :2S 001: 2S -59.139628982 Ry :2PP001: 2P* -50.841631960 Ry :2P 001: 2P -49.924225326 Ry :3S 001: 3S -5.803785779 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.496 0.000 0.000 -399.496 :1S 002: 1S -152.082695332 Ry :2S 002: 2S -11.711427261 Ry :2PP002: 2P* -8.116837858 Ry :2P 002: 2P -8.049520277 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508464738 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.289 0.000 0.000 -789.289 :1S 004: 1S -2844.632550620 Ry :2S 004: 2S -451.616734746 Ry :2PP004: 2P* -425.831038352 Ry :2P 004: 2P -395.465687166 Ry :3S 004: 3S -95.621625034 Ry :3PP004: 3P* -84.755663002 Ry :3P 004: 3P -78.837181064 Ry :3DD004: 3D* -59.815334331 Ry :3D 004: 3D -58.549176718 Ry :4S 004: 4S -18.327754217 Ry :4PP004: 4P* -14.330965216 Ry :4P 004: 4P -13.073227518 Ry :4DD004: 4D* -6.524886813 Ry :4D 004: 4D -6.306783974 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176357 0.000000 14883.140968 14889.317325 :RTO002: 2 12.229058 0.000000 2355.954750 2368.183808 :RTO003: 3 15.205354 0.000000 304.046988 319.252342 :RTO004: 4 321.393029 0.000000 350518.778742 350840.171772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027455 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188636 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188785 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000642 :DIS : CHARGE DISTANCE ( 0.0001014 for atom 2 spin 1) 0.0000663 :BIG check (qbig,qrms,qtot) 0.338D-04 0.498D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74101 DISTAN 0.537D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.101D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.169D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.977D+00 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.153D+01 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.4995 Expected 0.6013 Next 0.6393 All 0.4778 :INFO : Bounds 0.322D+00 0.200D+00 0.156D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 3.011 RED 0.500 PRED 0.601 NEXT 0.639 :INFO : DMIXM and Projections 0.156D+00 0.639D+00 :DIRP : |BROYD|= 0.983D-03 |PRATT|= 0.273D-03 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.490D-03 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188734 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.726 0.000 0.000 43.726 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 43.726 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 43.726000000 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 -------- --------- :ITE250:250. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.52145 *10**21 V / m**2 V20 TOT/SRF= 1.31762 -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 -0.76073 0.00000 0.00000 -0.76073 0.00000 0.00000 0.00000 -0.76073 0.00000 0.00000 -0.76073 0.00000 0.00000 0.00000 1.52145 0.00000 0.00000 1.52145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53512 *10**21 V / m**2 V20 TOT/SRF= -0.46342 -0.04984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26756 0.00000 0.00000 0.26756 0.00000 0.00000 0.00000 0.26756 0.00000 0.00000 0.26756 0.00000 0.00000 0.00000 -0.53512 0.00000 0.00000 -0.53512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22847 *10**21 V / m**2 V20 TOT/SRF= 1.06388 -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 -0.61423 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 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98724 *10**21 V / m**2 V20 TOT/SRF= 0.85497 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49362 0.00000 0.00000 -0.49362 0.00000 0.00000 0.00000 -0.49362 0.00000 0.00000 -0.49362 0.00000 0.00000 0.00000 0.98724 0.00000 0.00000 0.98724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.453 0.000 0.000 442.453 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.795 0.000 0.000 916.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749314E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126659E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126659E-02 :DEN : DENSITY INTEGRALS = -15949.626813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20931 -0.39496 -0.81434 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35851 1.00368 -0.64518 v5,v5c,v5x 0.35851 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170420 -3.3170420 -3.3119365 -3.3119365 -3.3025242 :EIG00006: -3.3013756 -1.6920545 -1.6746095 -0.7684922 -0.6609423 :EIG00011: -0.5037738 -0.5037738 -0.4789255 -0.4687442 -0.4687442 :EIG00016: -0.3802102 -0.2201067 -0.1126698 0.2688777 0.3089315 :EIG00021: 0.3140000 0.3300976 0.3300976 0.3445103 0.3445103 :EIG00026: 0.3574931 0.4023235 0.4070177 0.4070177 0.4516618 :EIG00031: 0.4516618 0.5188627 0.5519323 0.5820200 0.5866854 :EIG00036: 0.5866854 0.6065657 0.7365569 0.7878057 0.8011772 :EIG00041: 0.8011772 0.8121182 0.8759408 0.8795295 0.8887039 :EIG00046: 0.8887039 0.8983111 0.8983111 0.9000644 0.9017645 :EIG00051: 0.9101384 0.9101384 0.9148421 0.9188650 0.9234282 :EIG00056: 0.9234282 0.9544679 0.9732634 0.9995451 1.0321806 :EIG00061: 1.0551527 1.0894292 1.1238291 1.1238291 1.1243453 :EIG00066: 1.1298116 1.1298116 1.2247621 1.2978204 1.2978204 :EIG00071: 1.3100670 1.3894977 1.4506947 1.4506947 1.4805175 :EIG00076: 1.5034873 1.5182065 1.5726828 1.6782849 1.6782849 :EIG00081: 1.7023875 1.7505490 1.7505490 1.9064435 1.9473997 :EIG00086: 1.9473997 1.9628351 1.9911293 1.9911293 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449664 2.00000000 :BAN00029: 29 0.402347 0.452498 2.00000000 :BAN00030: 30 0.424957 0.463676 2.00000000 :BAN00031: 31 0.451662 0.479525 2.00000000 :BAN00032: 32 0.466049 0.524825 2.00000000 :BAN00033: 33 0.492380 0.551932 2.00000000 :BAN00034: 34 0.494710 0.587089 1.99762492 :BAN00035: 35 0.522910 0.587089 1.99487928 :BAN00036: 36 0.531851 0.600152 1.77923095 :BAN00037: 37 0.551584 0.708590 0.12160332 :BAN00038: 38 0.553231 0.738236 0.10666152 :BAN00039: 39 0.629213 0.789075 0.00000000 :BAN00040: 40 0.629634 0.801177 0.00000000 :BAN00041: 41 0.792107 0.876278 0.00000000 :BAN00042: 42 0.812118 0.877578 0.00000000 :BAN00043: 43 0.856358 0.883607 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65282 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1166 0.0246 2.0954 4.2791 0.0000 1.2491 1.3144 1.0678 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.4001 0.3154 0.4121 6.0267 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.643667 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6838 0.0994 0.0103 0.5628 1.1210 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4327 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4102 1.6662 0.4109 0.0981 0.5005 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.442349 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305831 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3455 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.980973 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384666890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212316007 Ry :2S 001: 2S -59.139613896 Ry :2PP001: 2P* -50.841615785 Ry :2P 001: 2P -49.924209255 Ry :3S 001: 3S -5.803789754 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.791 0.000 0.000 -398.791 :1S 002: 1S -152.082725701 Ry :2S 002: 2S -11.711439127 Ry :2PP002: 2P* -8.116851042 Ry :2P 002: 2P -8.049533387 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508494497 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.296 0.000 0.000 -789.296 :1S 004: 1S -2844.632528055 Ry :2S 004: 2S -451.616719040 Ry :2PP004: 2P* -425.831021069 Ry :2P 004: 2P -395.465670432 Ry :3S 004: 3S -95.621622027 Ry :3PP004: 3P* -84.755659407 Ry :3P 004: 3P -78.837177996 Ry :3DD004: 3D* -59.815329693 Ry :3D 004: 3D -58.549172285 Ry :4S 004: 4S -18.327756254 Ry :4PP004: 4P* -14.330967062 Ry :4P 004: 4P -13.073229253 Ry :4DD004: 4D* -6.524887945 Ry :4D 004: 4D -6.306785045 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176496 0.000000 14883.140564 14889.317060 :RTO002: 2 12.229006 0.000000 2355.954924 2368.183930 :RTO003: 3 15.205435 0.000000 304.047026 319.252461 :RTO004: 4 321.393296 0.000000 350518.777417 350840.170713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188883 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188734 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000930 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000372 :DIS : CHARGE DISTANCE ( 0.0000930 for atom 2 spin 1) 0.0000577 :BIG check (qbig,qrms,qtot) 0.310D-04 0.455D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74109 DISTAN 0.261D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.524D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.161D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.950D+00 :INFO : Block 4 0.182D+01 :INFO : Block 5 0.142D+01 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.5024 Expected 0.6393 Next 0.2961 All 0.5095 :INFO : Bounds 0.307D+00 0.200D+00 0.338D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.809 RED 0.502 PRED 0.639 NEXT 0.296 :INFO : DMIXM and Projections 0.200D+00 0.296D+00 :DIRP : |BROYD|= 0.604D-03 |PRATT|= 0.158D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.313D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.662 0.000 0.000 43.662 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 43.662 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 43.662000000 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 -------- --------- :ITE251:251. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.51958 *10**21 V / m**2 V20 TOT/SRF= 1.31599 -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 -0.75979 0.00000 0.00000 -0.75979 0.00000 0.00000 0.00000 -0.75979 0.00000 0.00000 -0.75979 0.00000 0.00000 0.00000 1.51958 0.00000 0.00000 1.51958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53194 *10**21 V / m**2 V20 TOT/SRF= -0.46067 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26597 0.00000 0.00000 0.26597 0.00000 0.00000 0.00000 0.26597 0.00000 0.00000 0.26597 0.00000 0.00000 0.00000 -0.53194 0.00000 0.00000 -0.53194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22887 *10**21 V / m**2 V20 TOT/SRF= 1.06423 -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 -0.61443 0.00000 0.00000 -0.61443 0.00000 0.00000 0.00000 -0.61443 0.00000 0.00000 -0.61443 0.00000 0.00000 0.00000 1.22887 0.00000 0.00000 1.22887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98679 *10**21 V / m**2 V20 TOT/SRF= 0.85458 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49339 0.00000 0.00000 -0.49339 0.00000 0.00000 0.00000 -0.49339 0.00000 0.00000 -0.49339 0.00000 0.00000 0.00000 0.98679 0.00000 0.00000 0.98679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.272 0.000 0.000 442.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.895 0.000 0.000 916.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126663E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126663E-02 :DEN : DENSITY INTEGRALS = -15949.627822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20930 -0.39496 -0.81434 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170350 -3.3170350 -3.3119295 -3.3119295 -3.3025229 :EIG00006: -3.3013742 -1.6920542 -1.6746090 -0.7684901 -0.6609405 :EIG00011: -0.5037748 -0.5037748 -0.4789234 -0.4687450 -0.4687450 :EIG00016: -0.3802089 -0.2201099 -0.1126778 0.2688764 0.3089262 :EIG00021: 0.3140001 0.3300985 0.3300985 0.3445101 0.3445101 :EIG00026: 0.3574936 0.4023311 0.4070165 0.4070165 0.4516634 :EIG00031: 0.4516634 0.5188659 0.5519398 0.5820177 0.5866887 :EIG00036: 0.5866887 0.6065721 0.7365531 0.7878064 0.8011734 :EIG00041: 0.8011734 0.8121201 0.8759453 0.8795312 0.8887053 :EIG00046: 0.8887053 0.8983150 0.8983150 0.9000673 0.9017654 :EIG00051: 0.9101425 0.9101425 0.9148444 0.9188666 0.9234301 :EIG00056: 0.9234301 0.9544664 0.9732657 0.9995423 1.0321827 :EIG00061: 1.0551502 1.0894289 1.1238274 1.1238274 1.1243405 :EIG00066: 1.1298119 1.1298119 1.2247597 1.2978183 1.2978183 :EIG00071: 1.3100671 1.3894972 1.4506905 1.4506905 1.4805173 :EIG00076: 1.5034852 1.5181990 1.5726803 1.6782851 1.6782851 :EIG00081: 1.7023895 1.7505462 1.7505462 1.9064431 1.9473947 :EIG00086: 1.9473947 1.9628362 1.9911297 1.9911297 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383816 0.449666 2.00000000 :BAN00029: 29 0.402355 0.452499 2.00000000 :BAN00030: 30 0.424961 0.463678 2.00000000 :BAN00031: 31 0.451663 0.479531 2.00000000 :BAN00032: 32 0.466052 0.524828 2.00000000 :BAN00033: 33 0.492377 0.551940 2.00000000 :BAN00034: 34 0.494715 0.587092 1.99761641 :BAN00035: 35 0.522914 0.587092 1.99485679 :BAN00036: 36 0.531851 0.600149 1.77928627 :BAN00037: 37 0.551588 0.708588 0.12158908 :BAN00038: 38 0.553235 0.738233 0.10665145 :BAN00039: 39 0.629217 0.789073 0.00000000 :BAN00040: 40 0.629638 0.801173 0.00000000 :BAN00041: 41 0.792104 0.876280 0.00000000 :BAN00042: 42 0.812120 0.877580 0.00000000 :BAN00043: 43 0.856360 0.883609 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08479 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65282 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1165 0.0246 2.0954 4.2791 0.0000 1.2491 1.3144 1.0678 2.4852 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.4001 0.3154 0.4121 6.0266 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.642463 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6838 0.0994 0.0103 0.5628 1.1210 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4102 1.6663 0.4109 0.0981 0.5005 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.442989 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305791 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446303 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3604 0.3455 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.980339 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384581590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212320696 Ry :2S 001: 2S -59.139617433 Ry :2PP001: 2P* -50.841619705 Ry :2P 001: 2P -49.924213140 Ry :3S 001: 3S -5.803784753 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.679 0.000 0.000 -398.679 :1S 002: 1S -152.082789322 Ry :2S 002: 2S -11.711485319 Ry :2PP002: 2P* -8.116898563 Ry :2P 002: 2P -8.049580823 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508482522 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.352 0.000 0.000 -789.352 :1S 004: 1S -2844.632482317 Ry :2S 004: 2S -451.616680342 Ry :2PP004: 2P* -425.830980745 Ry :2P 004: 2P -395.465630676 Ry :3S 004: 3S -95.621598283 Ry :3PP004: 3P* -84.755634923 Ry :3P 004: 3P -78.837154278 Ry :3DD004: 3D* -59.815303881 Ry :3D 004: 3D -58.549146745 Ry :4S 004: 4S -18.327747986 Ry :4PP004: 4P* -14.330959184 Ry :4P 004: 4P -13.073222032 Ry :4DD004: 4D* -6.524881674 Ry :4D 004: 4D -6.306778966 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176447 0.000000 14883.140698 14889.317145 :RTO002: 2 12.229149 0.000000 2355.955089 2368.184238 :RTO003: 3 15.205404 0.000000 304.047011 319.252415 :RTO004: 4 321.393252 0.000000 350518.774744 350840.167996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027830 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0000199 for atom 1 spin 1) 0.0000117 :BIG check (qbig,qrms,qtot) 0.662D-05 0.912D-05 0.117D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74132 DISTAN 0.763D-04 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.104D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.149D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.933D+00 :INFO : Block 4 0.177D+01 :INFO : Block 5 0.133D+01 :INFO : Dynamic rescale 0.255D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.2499 Expected 0.2961 Next 0.7814 All 0.2224 :INFO : Bounds 0.400D+00 0.200D+00 0.128D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 2.550 RED 0.250 PRED 0.296 NEXT 0.781 :INFO : DMIXM and Projections 0.128D+00 0.781D+00 :DIRP : |BROYD|= 0.790D-04 |PRATT|= 0.269D-04 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.435D-04 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188799 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.593 0.000 0.000 43.593 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 43.593 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 43.593000000 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 -------- --------- :ITE252:252. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.51976 *10**21 V / m**2 V20 TOT/SRF= 1.31615 -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 -0.75988 0.00000 0.00000 -0.75988 0.00000 0.00000 0.00000 -0.75988 0.00000 0.00000 -0.75988 0.00000 0.00000 0.00000 1.51976 0.00000 0.00000 1.51976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53205 *10**21 V / m**2 V20 TOT/SRF= -0.46077 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26603 0.00000 0.00000 0.26603 0.00000 0.00000 0.00000 0.26603 0.00000 0.00000 0.26603 0.00000 0.00000 0.00000 -0.53205 0.00000 0.00000 -0.53205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22887 *10**21 V / m**2 V20 TOT/SRF= 1.06423 -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 -0.61444 0.00000 0.00000 -0.61444 0.00000 0.00000 0.00000 -0.61444 0.00000 0.00000 -0.61444 0.00000 0.00000 0.00000 1.22887 0.00000 0.00000 1.22887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98633 *10**21 V / m**2 V20 TOT/SRF= 0.85419 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49317 0.00000 0.00000 -0.49317 0.00000 0.00000 0.00000 -0.49317 0.00000 0.00000 -0.49317 0.00000 0.00000 0.00000 0.98633 0.00000 0.00000 0.98633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.353 0.000 0.000 442.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.918 0.000 0.000 916.918 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844769E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844769E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749361E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126668E-02 :DEN : DENSITY INTEGRALS = -15949.627653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20930 -0.39496 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170349 -3.3170349 -3.3119294 -3.3119294 -3.3025232 :EIG00006: -3.3013745 -1.6920559 -1.6746107 -0.7684912 -0.6609416 :EIG00011: -0.5037765 -0.5037765 -0.4789246 -0.4687467 -0.4687467 :EIG00016: -0.3802099 -0.2201098 -0.1126776 0.2688760 0.3089270 :EIG00021: 0.3139990 0.3300975 0.3300975 0.3445105 0.3445105 :EIG00026: 0.3574935 0.4023318 0.4070168 0.4070168 0.4516624 :EIG00031: 0.4516624 0.5188665 0.5519402 0.5820183 0.5866892 :EIG00036: 0.5866892 0.6065724 0.7365536 0.7878060 0.8011738 :EIG00041: 0.8011738 0.8121197 0.8759452 0.8795294 0.8887037 :EIG00046: 0.8887037 0.8983137 0.8983137 0.9000660 0.9017643 :EIG00051: 0.9101411 0.9101411 0.9148442 0.9188653 0.9234284 :EIG00056: 0.9234284 0.9544652 0.9732646 0.9995413 1.0321823 :EIG00061: 1.0551487 1.0894284 1.1238275 1.1238275 1.1243406 :EIG00066: 1.1298111 1.1298111 1.2247590 1.2978183 1.2978183 :EIG00071: 1.3100667 1.3894971 1.4506901 1.4506901 1.4805179 :EIG00076: 1.5034859 1.5181997 1.5726800 1.6782852 1.6782852 :EIG00081: 1.7023894 1.7505457 1.7505457 1.9064433 1.9473944 :EIG00086: 1.9473944 1.9628362 1.9911297 1.9911297 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452499 2.00000000 :BAN00030: 30 0.424961 0.463677 2.00000000 :BAN00031: 31 0.451662 0.479531 2.00000000 :BAN00032: 32 0.466053 0.524829 2.00000000 :BAN00033: 33 0.492378 0.551940 2.00000000 :BAN00034: 34 0.494715 0.587093 1.99761673 :BAN00035: 35 0.522915 0.587093 1.99485763 :BAN00036: 36 0.531852 0.600149 1.77928485 :BAN00037: 37 0.551588 0.708588 0.12158928 :BAN00038: 38 0.553235 0.738233 0.10665151 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801174 0.00000000 :BAN00041: 41 0.792104 0.876278 0.00000000 :BAN00042: 42 0.812120 0.877578 0.00000000 :BAN00043: 43 0.856359 0.883608 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08479 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65282 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1165 0.0246 2.0954 4.2791 0.0000 1.2491 1.3144 1.0678 2.4852 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.4001 0.3154 0.4121 6.0266 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.642320 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6838 0.0994 0.0103 0.5628 1.1210 0.0000 0.0168 0.0238 0.0228 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4102 1.6663 0.4109 0.0981 0.5005 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.442966 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305788 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3483 0.3604 0.3456 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.980270 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384610926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8748405725 = 26.1700669461 sum_i Sigma_oo(i)*n(i)/2= 81.8501156075 *n/2= 81.8266782781 :EORB -0.580909479054 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212323380 Ry :2S 001: 2S -59.139620143 Ry :2PP001: 2P* -50.841622471 Ry :2P 001: 2P -49.924215901 Ry :3S 001: 3S -5.803784874 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.762 0.000 0.000 -398.762 :1S 002: 1S -152.082790554 Ry :2S 002: 2S -11.711487230 Ry :2PP002: 2P* -8.116900402 Ry :2P 002: 2P -8.049582663 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508480390 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 -2844.632482114 Ry :2S 004: 2S -451.616680269 Ry :2PP004: 2P* -425.830980638 Ry :2P 004: 2P -395.465630581 Ry :3S 004: 3S -95.621598665 Ry :3PP004: 3P* -84.755635281 Ry :3P 004: 3P -78.837154666 Ry :3DD004: 3D* -59.815304191 Ry :3D 004: 3D -58.549147065 Ry :4S 004: 4S -18.327749230 Ry :4PP004: 4P* -14.330960461 Ry :4P 004: 4P -13.073223356 Ry :4DD004: 4D* -6.524883074 Ry :4D 004: 4D -6.306780379 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176436 0.000000 14883.140715 14889.317151 :RTO002: 2 12.229155 0.000000 2355.955089 2368.184244 :RTO003: 3 15.205396 0.000000 304.047006 319.252402 :RTO004: 4 321.393280 0.000000 350518.774654 350840.167933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188799 :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 = 0.0000115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0000115 for atom 1 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.384D-05 0.521D-05 0.670D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74136 DISTAN 0.490D-04 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.695D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.141D+01 :INFO : Block 2 0.654D+00 :INFO : Block 3 0.920D+00 :INFO : Block 4 0.169D+01 :INFO : Block 5 0.126D+01 :INFO : Dynamic rescale 0.236D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.6559 Expected 0.7814 Next 0.4238 All 0.6601 :INFO : Bounds 0.200D+00 0.200D+00 0.236D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.359 RED 0.656 PRED 0.781 NEXT 0.424 :INFO : DMIXM and Projections 0.200D+00 0.424D+00 :DIRP : |BROYD|= 0.859D-04 |PRATT|= 0.249D-04 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.436D-04 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.516643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.591 0.000 0.000 43.591 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 43.591 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 43.591000000 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 -------- --------- :ITE253:253. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51684E+00 :EFG001: EFG = 1.51999 *10**21 V / m**2 V20 TOT/SRF= 1.31635 -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 -0.75999 0.00000 0.00000 -0.75999 0.00000 0.00000 0.00000 -0.75999 0.00000 0.00000 -0.75999 0.00000 0.00000 0.00000 1.51999 0.00000 0.00000 1.51999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53263 *10**21 V / m**2 V20 TOT/SRF= -0.46127 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26632 0.00000 0.00000 0.26632 0.00000 0.00000 0.00000 0.26632 0.00000 0.00000 0.26632 0.00000 0.00000 0.00000 -0.53263 0.00000 0.00000 -0.53263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22881 *10**21 V / m**2 V20 TOT/SRF= 1.06418 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22881 0.00000 0.00000 1.22881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98567 *10**21 V / m**2 V20 TOT/SRF= 0.85362 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49283 0.00000 0.00000 -0.49283 0.00000 0.00000 0.00000 -0.49283 0.00000 0.00000 -0.49283 0.00000 0.00000 0.00000 0.98567 0.00000 0.00000 0.98567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.527 0.000 0.000 442.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.768 0.000 0.000 916.768 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126677E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126677E-02 :DEN : DENSITY INTEGRALS = -15949.627260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170350 -3.3170350 -3.3119295 -3.3119295 -3.3025227 :EIG00006: -3.3013740 -1.6920589 -1.6746138 -0.7684937 -0.6609438 :EIG00011: -0.5037791 -0.5037791 -0.4789272 -0.4687493 -0.4687493 :EIG00016: -0.3802119 -0.2201104 -0.1126771 0.2688753 0.3089286 :EIG00021: 0.3139971 0.3300955 0.3300955 0.3445109 0.3445109 :EIG00026: 0.3574930 0.4023315 0.4070167 0.4070167 0.4516602 :EIG00031: 0.4516602 0.5188673 0.5519398 0.5820200 0.5866895 :EIG00036: 0.5866895 0.6065720 0.7365543 0.7878050 0.8011748 :EIG00041: 0.8011748 0.8121182 0.8759442 0.8795259 0.8887004 :EIG00046: 0.8887004 0.8983103 0.8983103 0.9000626 0.9017619 :EIG00051: 0.9101375 0.9101375 0.9148429 0.9188624 0.9234249 :EIG00056: 0.9234249 0.9544636 0.9732618 0.9995402 1.0321808 :EIG00061: 1.0551471 1.0894273 1.1238274 1.1238274 1.1243411 :EIG00066: 1.1298095 1.1298095 1.2247583 1.2978181 1.2978181 :EIG00071: 1.3100656 1.3894965 1.4506895 1.4506895 1.4805181 :EIG00076: 1.5034863 1.5182014 1.5726801 1.6782850 1.6782850 :EIG00081: 1.7023881 1.7505452 1.7505452 1.9064434 1.9473945 :EIG00086: 1.9473945 1.9628360 1.9911291 1.9911291 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449666 2.00000000 :BAN00029: 29 0.402355 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451660 0.479531 2.00000000 :BAN00032: 32 0.466053 0.524829 2.00000000 :BAN00033: 33 0.492379 0.551940 2.00000000 :BAN00034: 34 0.494715 0.587093 1.99761861 :BAN00035: 35 0.522915 0.587093 1.99486266 :BAN00036: 36 0.531852 0.600151 1.77927128 :BAN00037: 37 0.551589 0.708589 0.12159292 :BAN00038: 38 0.553236 0.738234 0.10665453 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801175 0.00000000 :BAN00041: 41 0.792105 0.876275 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504133 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447510 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304335 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446188 :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 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.980046 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383560404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212320083 Ry :2S 001: 2S -59.139619506 Ry :2PP001: 2P* -50.841621525 Ry :2P 001: 2P -49.924214981 Ry :3S 001: 3S -5.803784888 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.928 0.000 0.000 -398.928 :1S 002: 1S -152.082783905 Ry :2S 002: 2S -11.711484862 Ry :2PP002: 2P* -8.116897675 Ry :2P 002: 2P -8.049579951 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508482293 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.225 0.000 0.000 -789.225 :1S 004: 1S -2844.632487799 Ry :2S 004: 2S -451.616685495 Ry :2PP004: 2P* -425.830985960 Ry :2P 004: 2P -395.465635869 Ry :3S 004: 3S -95.621603193 Ry :3PP004: 3P* -84.755639842 Ry :3P 004: 3P -78.837159197 Ry :3DD004: 3D* -59.815308804 Ry :3D 004: 3D -58.549151665 Ry :4S 004: 4S -18.327753310 Ry :4PP004: 4P* -14.330964528 Ry :4P 004: 4P -13.073227403 Ry :4DD004: 4D* -6.524887069 Ry :4D 004: 4D -6.306784367 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176812 0.000000 14883.140649 14889.317461 :RTO002: 2 12.231682 0.000000 2355.955056 2368.186738 :RTO003: 3 15.205394 0.000000 304.047005 319.252399 :RTO004: 4 321.393646 0.000000 350518.774800 350840.168446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001250 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0005037 for atom 1 spin 1) 0.0001828 :BIG check (qbig,qrms,qtot) 0.168D-03 0.186D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74138 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.601D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.138D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.954D+00 :INFO : Block 4 0.175D+01 :INFO : Block 5 0.135D+01 :INFO : Dynamic rescale 0.235D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 63.2532 Expected 0.4238 Next 0.0156 All 72.1778 :INFO : Bounds 0.100D+00 0.200D+00 0.643D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.352 RED 63.253 PRED 0.424 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.156D-01 :DIRP : |BROYD|= 0.910D-04 |PRATT|= 0.289D-03 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.157D-02 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.599 0.000 0.000 43.599 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 43.599 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 43.599000000 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 -------- --------- :ITE254:254. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.51977 *10**21 V / m**2 V20 TOT/SRF= 1.31616 -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 -0.75988 0.00000 0.00000 -0.75988 0.00000 0.00000 0.00000 -0.75988 0.00000 0.00000 -0.75988 0.00000 0.00000 0.00000 1.51977 0.00000 0.00000 1.51977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53208 *10**21 V / m**2 V20 TOT/SRF= -0.46079 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26604 0.00000 0.00000 0.26604 0.00000 0.00000 0.00000 0.26604 0.00000 0.00000 0.26604 0.00000 0.00000 0.00000 -0.53208 0.00000 0.00000 -0.53208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22886 *10**21 V / m**2 V20 TOT/SRF= 1.06422 -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 -0.61443 0.00000 0.00000 -0.61443 0.00000 0.00000 0.00000 -0.61443 0.00000 0.00000 -0.61443 0.00000 0.00000 0.00000 1.22886 0.00000 0.00000 1.22886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98638 *10**21 V / m**2 V20 TOT/SRF= 0.85423 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49319 0.00000 0.00000 -0.49319 0.00000 0.00000 0.00000 -0.49319 0.00000 0.00000 -0.49319 0.00000 0.00000 0.00000 0.98638 0.00000 0.00000 0.98638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.349 0.000 0.000 442.349 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 916.895 0.000 0.000 916.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749362E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749362E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126668E-02 :DEN : DENSITY INTEGRALS = -15949.627703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20930 -0.39496 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170341 -3.3170341 -3.3119286 -3.3119286 -3.3025223 :EIG00006: -3.3013737 -1.6920561 -1.6746109 -0.7684915 -0.6609418 :EIG00011: -0.5037767 -0.5037767 -0.4789248 -0.4687468 -0.4687468 :EIG00016: -0.3802101 -0.2201096 -0.1126773 0.2688761 0.3089272 :EIG00021: 0.3139988 0.3300973 0.3300973 0.3445109 0.3445109 :EIG00026: 0.3574936 0.4023323 0.4070171 0.4070171 0.4516622 :EIG00031: 0.4516622 0.5188670 0.5519408 0.5820187 0.5866897 :EIG00036: 0.5866897 0.6065730 0.7365536 0.7878060 0.8011742 :EIG00041: 0.8011742 0.8121195 0.8759457 0.8795292 0.8887035 :EIG00046: 0.8887035 0.8983135 0.8983135 0.9000657 0.9017642 :EIG00051: 0.9101408 0.9101408 0.9148441 0.9188651 0.9234282 :EIG00056: 0.9234282 0.9544651 0.9732645 0.9995412 1.0321822 :EIG00061: 1.0551487 1.0894284 1.1238275 1.1238275 1.1243405 :EIG00066: 1.1298111 1.1298111 1.2247591 1.2978182 1.2978182 :EIG00071: 1.3100666 1.3894971 1.4506901 1.4506901 1.4805181 :EIG00076: 1.5034859 1.5181999 1.5726800 1.6782853 1.6782853 :EIG00081: 1.7023895 1.7505457 1.7505457 1.9064433 1.9473945 :EIG00086: 1.9473945 1.9628362 1.9911297 1.9911297 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452498 2.00000000 :BAN00030: 30 0.424961 0.463677 2.00000000 :BAN00031: 31 0.451662 0.479532 2.00000000 :BAN00032: 32 0.466053 0.524829 2.00000000 :BAN00033: 33 0.492378 0.551941 2.00000000 :BAN00034: 34 0.494716 0.587093 1.99761655 :BAN00035: 35 0.522915 0.587093 1.99485719 :BAN00036: 36 0.531852 0.600150 1.77928477 :BAN00037: 37 0.551589 0.708589 0.12158958 :BAN00038: 38 0.553236 0.738233 0.10665190 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801174 0.00000000 :BAN00041: 41 0.792104 0.876278 0.00000000 :BAN00042: 42 0.812120 0.877578 0.00000000 :BAN00043: 43 0.856359 0.883608 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2540 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504035 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447631 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304328 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446185 :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 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.980133 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383481613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212321120 Ry :2S 001: 2S -59.139618311 Ry :2PP001: 2P* -50.841620570 Ry :2P 001: 2P -49.924214005 Ry :3S 001: 3S -5.803784048 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.758 0.000 0.000 -398.758 :1S 002: 1S -152.082788987 Ry :2S 002: 2S -11.711486096 Ry :2PP002: 2P* -8.116899236 Ry :2P 002: 2P -8.049581498 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508481252 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.345 0.000 0.000 -789.345 :1S 004: 1S -2844.632482398 Ry :2S 004: 2S -451.616680570 Ry :2PP004: 2P* -425.830980936 Ry :2P 004: 2P -395.465630880 Ry :3S 004: 3S -95.621598987 Ry :3PP004: 3P* -84.755635602 Ry :3P 004: 3P -78.837154987 Ry :3DD004: 3D* -59.815304511 Ry :3D 004: 3D -58.549147384 Ry :4S 004: 4S -18.327749516 Ry :4PP004: 4P* -14.330960743 Ry :4P 004: 4P -13.073223635 Ry :4DD004: 4D* -6.524883344 Ry :4D 004: 4D -6.306780648 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176819 0.000000 14883.140704 14889.317524 :RTO002: 2 12.231686 0.000000 2355.955084 2368.186770 :RTO003: 3 15.205395 0.000000 304.047007 319.252402 :RTO004: 4 321.393554 0.000000 350518.774649 350840.168203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :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 = 0.0004916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001218 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000972 :DIS : CHARGE DISTANCE ( 0.0004916 for atom 1 spin 1) 0.0001804 :BIG check (qbig,qrms,qtot) 0.164D-03 0.182D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74135 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.600D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.137D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.953D+00 :INFO : Block 4 0.180D+01 :INFO : Block 5 0.143D+01 :INFO : Dynamic rescale 0.235D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9981 Expected 0.0156 Next 0.0044 All 0.9991 :INFO : Bounds 0.100D+00 0.200D+00 0.226D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.354 RED 0.998 PRED 0.016 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.443D-02 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.288D-03 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.157D-02 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.591 0.000 0.000 43.591 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 43.591 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 43.591000000 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 -------- --------- :ITE255:255. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51684E+00 :EFG001: EFG = 1.51990 *10**21 V / m**2 V20 TOT/SRF= 1.31627 -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 -0.75995 0.00000 0.00000 -0.75995 0.00000 0.00000 0.00000 -0.75995 0.00000 0.00000 -0.75995 0.00000 0.00000 0.00000 1.51990 0.00000 0.00000 1.51990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53273 *10**21 V / m**2 V20 TOT/SRF= -0.46136 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26636 0.00000 0.00000 0.26636 0.00000 0.00000 0.00000 0.26636 0.00000 0.00000 0.26636 0.00000 0.00000 0.00000 -0.53273 0.00000 0.00000 -0.53273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06416 -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 -0.61439 0.00000 0.00000 -0.61439 0.00000 0.00000 0.00000 -0.61439 0.00000 0.00000 -0.61439 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98559 *10**21 V / m**2 V20 TOT/SRF= 0.85355 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49280 0.00000 0.00000 -0.49280 0.00000 0.00000 0.00000 -0.49280 0.00000 0.00000 -0.49280 0.00000 0.00000 0.00000 0.98559 0.00000 0.00000 0.98559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.544 0.000 0.000 442.544 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 916.692 0.000 0.000 916.692 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126676E-02 :DEN : DENSITY INTEGRALS = -15949.627314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170334 -3.3170334 -3.3119279 -3.3119279 -3.3025207 :EIG00006: -3.3013720 -1.6920595 -1.6746144 -0.7684945 -0.6609447 :EIG00011: -0.5037797 -0.5037797 -0.4789278 -0.4687499 -0.4687499 :EIG00016: -0.3802124 -0.2201101 -0.1126765 0.2688752 0.3089293 :EIG00021: 0.3139964 0.3300948 0.3300948 0.3445117 0.3445117 :EIG00026: 0.3574931 0.4023326 0.4070173 0.4070173 0.4516595 :EIG00031: 0.4516595 0.5188686 0.5519412 0.5820211 0.5866907 :EIG00036: 0.5866907 0.6065734 0.7365543 0.7878049 0.8011757 :EIG00041: 0.8011757 0.8121177 0.8759450 0.8795252 0.8886998 :EIG00046: 0.8886998 0.8983095 0.8983095 0.9000618 0.9017614 :EIG00051: 0.9101367 0.9101367 0.9148427 0.9188618 0.9234243 :EIG00056: 0.9234243 0.9544631 0.9732614 0.9995399 1.0321805 :EIG00061: 1.0551468 1.0894273 1.1238274 1.1238274 1.1243411 :EIG00066: 1.1298092 1.1298092 1.2247584 1.2978180 1.2978180 :EIG00071: 1.3100654 1.3894965 1.4506895 1.4506895 1.4805186 :EIG00076: 1.5034865 1.5182018 1.5726801 1.6782851 1.6782851 :EIG00081: 1.7023882 1.7505451 1.7505451 1.9064434 1.9473947 :EIG00086: 1.9473947 1.9628360 1.9911290 1.9911290 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463674 2.00000000 :BAN00031: 31 0.451660 0.479533 2.00000000 :BAN00032: 32 0.466054 0.524831 2.00000000 :BAN00033: 33 0.492380 0.551941 2.00000000 :BAN00034: 34 0.494717 0.587094 1.99761839 :BAN00035: 35 0.522916 0.587094 1.99486214 :BAN00036: 36 0.531854 0.600152 1.77926934 :BAN00037: 37 0.551590 0.708590 0.12159418 :BAN00038: 38 0.553237 0.738234 0.10665595 :BAN00039: 39 0.629218 0.789075 0.00000000 :BAN00040: 40 0.629639 0.801176 0.00000000 :BAN00041: 41 0.792106 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856356 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504303 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447499 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304338 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383536884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212315718 Ry :2S 001: 2S -59.139616109 Ry :2PP001: 2P* -50.841617987 Ry :2P 001: 2P -49.924211457 Ry :3S 001: 3S -5.803783096 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.945 0.000 0.000 -398.945 :1S 002: 1S -152.082780750 Ry :2S 002: 2S -11.711483082 Ry :2PP002: 2P* -8.116895783 Ry :2P 002: 2P -8.049578065 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508484379 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.158 0.000 0.000 -789.158 :1S 004: 1S -2844.632488988 Ry :2S 004: 2S -451.616686577 Ry :2PP004: 2P* -425.830987064 Ry :2P 004: 2P -395.465636966 Ry :3S 004: 3S -95.621604098 Ry :3PP004: 3P* -84.755640755 Ry :3P 004: 3P -78.837160102 Ry :3DD004: 3D* -59.815309731 Ry :3D 004: 3D -58.549152590 Ry :4S 004: 4S -18.327754089 Ry :4PP004: 4P* -14.330965304 Ry :4P 004: 4P -13.073228174 Ry :4DD004: 4D* -6.524887831 Ry :4D 004: 4D -6.306785127 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176811 0.000000 14883.140612 14889.317423 :RTO002: 2 12.231677 0.000000 2355.955044 2368.186721 :RTO003: 3 15.205398 0.000000 304.047006 319.252404 :RTO004: 4 321.393663 0.000000 350518.774831 350840.168495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188945 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000896 :DIS : CHARGE DISTANCE ( 0.0004949 for atom 1 spin 1) 0.0001809 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74138 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.600D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.137D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.961D+00 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.143D+01 :INFO : Dynamic rescale 0.236D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0010 Expected 0.0044 Next 0.0040 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.252D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.364 RED 1.001 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.396D-02 :DIRP : |BROYD|= 0.213D-05 |PRATT|= 0.291D-03 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.772D-05 |PRATT|= 0.157D-02 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.599 0.000 0.000 43.599 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 43.599 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 43.599000000 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 -------- --------- :ITE256:256. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51684E+00 :EFG001: EFG = 1.51993 *10**21 V / m**2 V20 TOT/SRF= 1.31630 -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 -0.75997 0.00000 0.00000 -0.75997 0.00000 0.00000 0.00000 -0.75997 0.00000 0.00000 -0.75997 0.00000 0.00000 0.00000 1.51993 0.00000 0.00000 1.51993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53275 *10**21 V / m**2 V20 TOT/SRF= -0.46137 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26637 0.00000 0.00000 0.26637 0.00000 0.00000 0.00000 0.26637 0.00000 0.00000 0.26637 0.00000 0.00000 0.00000 -0.53275 0.00000 0.00000 -0.53275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06416 -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 -0.61439 0.00000 0.00000 -0.61439 0.00000 0.00000 0.00000 -0.61439 0.00000 0.00000 -0.61439 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98554 *10**21 V / m**2 V20 TOT/SRF= 0.85351 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49277 0.00000 0.00000 -0.49277 0.00000 0.00000 0.00000 -0.49277 0.00000 0.00000 -0.49277 0.00000 0.00000 0.00000 0.98554 0.00000 0.00000 0.98554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.539 0.000 0.000 442.539 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 916.683 0.000 0.000 916.683 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749366E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749366E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126677E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126677E-02 :DEN : DENSITY INTEGRALS = -15949.627312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170335 -3.3170335 -3.3119280 -3.3119280 -3.3025207 :EIG00006: -3.3013720 -1.6920593 -1.6746142 -0.7684942 -0.6609443 :EIG00011: -0.5037794 -0.5037794 -0.4789276 -0.4687497 -0.4687497 :EIG00016: -0.3802122 -0.2201102 -0.1126767 0.2688753 0.3089292 :EIG00021: 0.3139967 0.3300951 0.3300951 0.3445116 0.3445116 :EIG00026: 0.3574931 0.4023325 0.4070172 0.4070172 0.4516599 :EIG00031: 0.4516599 0.5188685 0.5519411 0.5820210 0.5866906 :EIG00036: 0.5866906 0.6065733 0.7365542 0.7878049 0.8011756 :EIG00041: 0.8011756 0.8121178 0.8759449 0.8795255 0.8887000 :EIG00046: 0.8887000 0.8983097 0.8983097 0.9000620 0.9017615 :EIG00051: 0.9101369 0.9101369 0.9148427 0.9188619 0.9234245 :EIG00056: 0.9234245 0.9544633 0.9732616 0.9995401 1.0321806 :EIG00061: 1.0551470 1.0894274 1.1238274 1.1238274 1.1243411 :EIG00066: 1.1298093 1.1298093 1.2247585 1.2978180 1.2978180 :EIG00071: 1.3100655 1.3894965 1.4506895 1.4506895 1.4805185 :EIG00076: 1.5034864 1.5182017 1.5726802 1.6782851 1.6782851 :EIG00081: 1.7023881 1.7505452 1.7505452 1.9064434 1.9473947 :EIG00086: 1.9473947 1.9628360 1.9911290 1.9911290 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451660 0.479533 2.00000000 :BAN00032: 32 0.466054 0.524831 2.00000000 :BAN00033: 33 0.492380 0.551941 2.00000000 :BAN00034: 34 0.494717 0.587094 1.99761839 :BAN00035: 35 0.522916 0.587094 1.99486215 :BAN00036: 36 0.531854 0.600152 1.77926914 :BAN00037: 37 0.551590 0.708590 0.12159427 :BAN00038: 38 0.553236 0.738234 0.10665605 :BAN00039: 39 0.629218 0.789075 0.00000000 :BAN00040: 40 0.629639 0.801176 0.00000000 :BAN00041: 41 0.792106 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504326 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447500 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304341 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979989 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383530589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212315315 Ry :2S 001: 2S -59.139615779 Ry :2PP001: 2P* -50.841617642 Ry :2P 001: 2P -49.924211113 Ry :3S 001: 3S -5.803783084 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 -152.082781009 Ry :2S 002: 2S -11.711483263 Ry :2PP002: 2P* -8.116895970 Ry :2P 002: 2P -8.049578251 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508484117 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.152 0.000 0.000 -789.152 :1S 004: 1S -2844.632489506 Ry :2S 004: 2S -451.616686994 Ry :2PP004: 2P* -425.830987505 Ry :2P 004: 2P -395.465637398 Ry :3S 004: 3S -95.621604282 Ry :3PP004: 3P* -84.755640951 Ry :3P 004: 3P -78.837160285 Ry :3DD004: 3D* -59.815309948 Ry :3D 004: 3D -58.549152803 Ry :4S 004: 4S -18.327753996 Ry :4PP004: 4P* -14.330965203 Ry :4P 004: 4P -13.073228061 Ry :4DD004: 4D* -6.524887698 Ry :4D 004: 4D -6.306784990 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176812 0.000000 14883.140601 14889.317413 :RTO002: 2 12.231678 0.000000 2355.955045 2368.186722 :RTO003: 3 15.205398 0.000000 304.047007 319.252405 :RTO004: 4 321.393664 0.000000 350518.774887 350840.168551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188940 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000899 :DIS : CHARGE DISTANCE ( 0.0004938 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74138 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.599D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.138D+01 :INFO : Block 2 0.605D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.142D+01 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9998 Expected 0.0040 Next 0.0040 All 0.9995 :INFO : Bounds 0.100D+00 0.200D+00 0.248D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.428 RED 1.000 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.404D-02 :DIRP : |BROYD|= 0.891D-05 |PRATT|= 0.298D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.289D-04 |PRATT|= 0.158D-02 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188776 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.600 0.000 0.000 43.600 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 43.600 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 43.600000000 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 -------- --------- :ITE257:257. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.52001 *10**21 V / m**2 V20 TOT/SRF= 1.31637 -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 -0.76001 0.00000 0.00000 -0.76001 0.00000 0.00000 0.00000 -0.76001 0.00000 0.00000 -0.76001 0.00000 0.00000 0.00000 1.52001 0.00000 0.00000 1.52001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53283 *10**21 V / m**2 V20 TOT/SRF= -0.46145 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26642 0.00000 0.00000 0.26642 0.00000 0.00000 0.00000 0.26642 0.00000 0.00000 0.26642 0.00000 0.00000 0.00000 -0.53283 0.00000 0.00000 -0.53283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06416 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98535 *10**21 V / m**2 V20 TOT/SRF= 0.85334 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 0.98535 0.00000 0.00000 0.98535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.534 0.000 0.000 442.534 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.655 0.000 0.000 916.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844739E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749365E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126682E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126682E-02 :DEN : DENSITY INTEGRALS = -15949.627224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170337 -3.3170337 -3.3119282 -3.3119282 -3.3025206 :EIG00006: -3.3013719 -1.6920588 -1.6746138 -0.7684936 -0.6609436 :EIG00011: -0.5037789 -0.5037789 -0.4789272 -0.4687491 -0.4687491 :EIG00016: -0.3802119 -0.2201108 -0.1126774 0.2688754 0.3089287 :EIG00021: 0.3139974 0.3300956 0.3300956 0.3445112 0.3445112 :EIG00026: 0.3574931 0.4023319 0.4070167 0.4070167 0.4516605 :EIG00031: 0.4516605 0.5188684 0.5519406 0.5820209 0.5866903 :EIG00036: 0.5866903 0.6065729 0.7365541 0.7878049 0.8011752 :EIG00041: 0.8011752 0.8121178 0.8759445 0.8795258 0.8887002 :EIG00046: 0.8887002 0.8983097 0.8983097 0.9000620 0.9017615 :EIG00051: 0.9101369 0.9101369 0.9148426 0.9188620 0.9234246 :EIG00056: 0.9234246 0.9544638 0.9732615 0.9995404 1.0321805 :EIG00061: 1.0551475 1.0894274 1.1238273 1.1238273 1.1243412 :EIG00066: 1.1298094 1.1298094 1.2247587 1.2978179 1.2978179 :EIG00071: 1.3100656 1.3894963 1.4506894 1.4506894 1.4805179 :EIG00076: 1.5034858 1.5182013 1.5726804 1.6782849 1.6782849 :EIG00081: 1.7023877 1.7505454 1.7505454 1.9064433 1.9473947 :EIG00086: 1.9473947 1.9628360 1.9911288 1.9911288 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451660 0.479532 2.00000000 :BAN00032: 32 0.466054 0.524830 2.00000000 :BAN00033: 33 0.492380 0.551941 2.00000000 :BAN00034: 34 0.494716 0.587094 1.99761853 :BAN00035: 35 0.522916 0.587094 1.99486253 :BAN00036: 36 0.531853 0.600152 1.77926762 :BAN00037: 37 0.551589 0.708590 0.12159477 :BAN00038: 38 0.553236 0.738234 0.10665656 :BAN00039: 39 0.629218 0.789074 0.00000000 :BAN00040: 40 0.629639 0.801175 0.00000000 :BAN00041: 41 0.792105 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504418 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447500 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304346 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979979 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383527986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212313408 Ry :2S 001: 2S -59.139614600 Ry :2PP001: 2P* -50.841616351 Ry :2P 001: 2P -49.924209832 Ry :3S 001: 3S -5.803783194 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.934 0.000 0.000 -398.934 :1S 002: 1S -152.082782411 Ry :2S 002: 2S -11.711484349 Ry :2PP002: 2P* -8.116897078 Ry :2P 002: 2P -8.049579358 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508484565 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.131 0.000 0.000 -789.131 :1S 004: 1S -2844.632491604 Ry :2S 004: 2S -451.616688830 Ry :2PP004: 2P* -425.830989402 Ry :2P 004: 2P -395.465639273 Ry :3S 004: 3S -95.621605510 Ry :3PP004: 3P* -84.755642210 Ry :3P 004: 3P -78.837161510 Ry :3DD004: 3D* -59.815311264 Ry :3D 004: 3D -58.549154106 Ry :4S 004: 4S -18.327754361 Ry :4PP004: 4P* -14.330965537 Ry :4P 004: 4P -13.073228348 Ry :4DD004: 4D* -6.524887905 Ry :4D 004: 4D -6.306785182 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176813 0.000000 14883.140552 14889.317365 :RTO002: 2 12.231682 0.000000 2355.955048 2368.186730 :RTO003: 3 15.205400 0.000000 304.047009 319.252409 :RTO004: 4 321.393681 0.000000 350518.775067 350840.168748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188939 :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= 12.7289197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188776 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0004911 for atom 1 spin 1) 0.0001801 :BIG check (qbig,qrms,qtot) 0.164D-03 0.182D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74137 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.598D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.141D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.203D+01 :INFO : Block 5 0.142D+01 :INFO : Dynamic rescale 0.252D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9991 Expected 0.0040 Next 0.0040 All 0.9984 :INFO : Bounds 0.100D+00 0.200D+00 0.250D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.520 RED 0.999 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.400D-02 :DIRP : |BROYD|= 0.432D-05 |PRATT|= 0.310D-03 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.121D-04 |PRATT|= 0.158D-02 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.600 0.000 0.000 43.600 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 43.600 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 43.600000000 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 -------- --------- :ITE258:258. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.52007 *10**21 V / m**2 V20 TOT/SRF= 1.31642 -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 -0.76004 0.00000 0.00000 -0.76004 0.00000 0.00000 0.00000 -0.76004 0.00000 0.00000 -0.76004 0.00000 0.00000 0.00000 1.52007 0.00000 0.00000 1.52007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53283 *10**21 V / m**2 V20 TOT/SRF= -0.46145 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26642 0.00000 0.00000 0.26642 0.00000 0.00000 0.00000 0.26642 0.00000 0.00000 0.26642 0.00000 0.00000 0.00000 -0.53283 0.00000 0.00000 -0.53283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06417 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98534 *10**21 V / m**2 V20 TOT/SRF= 0.85333 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 0.98534 0.00000 0.00000 0.98534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.533 0.000 0.000 442.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.660 0.000 0.000 916.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126680E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126680E-02 :DEN : DENSITY INTEGRALS = -15949.627259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170336 -3.3170336 -3.3119281 -3.3119281 -3.3025205 :EIG00006: -3.3013718 -1.6920588 -1.6746138 -0.7684936 -0.6609436 :EIG00011: -0.5037789 -0.5037789 -0.4789272 -0.4687492 -0.4687492 :EIG00016: -0.3802119 -0.2201105 -0.1126771 0.2688755 0.3089289 :EIG00021: 0.3139974 0.3300957 0.3300957 0.3445113 0.3445113 :EIG00026: 0.3574932 0.4023321 0.4070169 0.4070169 0.4516605 :EIG00031: 0.4516605 0.5188685 0.5519409 0.5820210 0.5866904 :EIG00036: 0.5866904 0.6065731 0.7365542 0.7878050 0.8011754 :EIG00041: 0.8011754 0.8121178 0.8759447 0.8795259 0.8887002 :EIG00046: 0.8887002 0.8983098 0.8983098 0.9000621 0.9017616 :EIG00051: 0.9101370 0.9101370 0.9148426 0.9188621 0.9234247 :EIG00056: 0.9234247 0.9544637 0.9732617 0.9995404 1.0321806 :EIG00061: 1.0551475 1.0894274 1.1238274 1.1238274 1.1243413 :EIG00066: 1.1298095 1.1298095 1.2247588 1.2978181 1.2978181 :EIG00071: 1.3100657 1.3894964 1.4506896 1.4506896 1.4805181 :EIG00076: 1.5034859 1.5182015 1.5726804 1.6782850 1.6782850 :EIG00081: 1.7023879 1.7505455 1.7505455 1.9064433 1.9473948 :EIG00086: 1.9473948 1.9628360 1.9911289 1.9911289 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451661 0.479532 2.00000000 :BAN00032: 32 0.466054 0.524831 2.00000000 :BAN00033: 33 0.492380 0.551941 2.00000000 :BAN00034: 34 0.494716 0.587094 1.99761852 :BAN00035: 35 0.522916 0.587094 1.99486250 :BAN00036: 36 0.531854 0.600152 1.77926784 :BAN00037: 37 0.551589 0.708590 0.12159469 :BAN00038: 38 0.553236 0.738234 0.10665644 :BAN00039: 39 0.629218 0.789074 0.00000000 :BAN00040: 40 0.629639 0.801175 0.00000000 :BAN00041: 41 0.792106 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504445 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447487 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304348 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979978 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999981 :SUM : SUM OF EIGENVALUES = -40.383527187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212313895 Ry :2S 001: 2S -59.139614760 Ry :2PP001: 2P* -50.841616554 Ry :2P 001: 2P -49.924210031 Ry :3S 001: 3S -5.803783045 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.933 0.000 0.000 -398.933 :1S 002: 1S -152.082781268 Ry :2S 002: 2S -11.711483496 Ry :2PP002: 2P* -8.116896199 Ry :2P 002: 2P -8.049578481 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508484104 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.134 0.000 0.000 -789.134 :1S 004: 1S -2844.632491611 Ry :2S 004: 2S -451.616688779 Ry :2PP004: 2P* -425.830989365 Ry :2P 004: 2P -395.465639232 Ry :3S 004: 3S -95.621605352 Ry :3PP004: 3P* -84.755642057 Ry :3P 004: 3P -78.837161352 Ry :3DD004: 3D* -59.815311119 Ry :3D 004: 3D -58.549153960 Ry :4S 004: 4S -18.327754187 Ry :4PP004: 4P* -14.330965367 Ry :4P 004: 4P -13.073228181 Ry :4DD004: 4D* -6.524887750 Ry :4D 004: 4D -6.306785029 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176812 0.000000 14883.140562 14889.317374 :RTO002: 2 12.231678 0.000000 2355.955046 2368.186723 :RTO003: 3 15.205399 0.000000 304.047008 319.252407 :RTO004: 4 321.393674 0.000000 350518.775066 350840.168740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027867 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0004890 for atom 1 spin 1) 0.0001795 :BIG check (qbig,qrms,qtot) 0.163D-03 0.181D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74137 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.598D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.145D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.219D+01 :INFO : Block 5 0.150D+01 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.9998 Expected 0.0040 Next 0.0039 All 0.9995 :INFO : Bounds 0.100D+00 0.200D+00 0.256D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.657 RED 1.000 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.390D-02 :DIRP : |BROYD|= 0.575D-05 |PRATT|= 0.327D-03 ANGLE= 49.4 DEGREES :DIRB : |BROYD|= 0.136D-04 |PRATT|= 0.158D-02 ANGLE= 72.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.600 0.000 0.000 43.600 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 43.600 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 43.600000000 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 -------- --------- :ITE259:259. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.52011 *10**21 V / m**2 V20 TOT/SRF= 1.31645 -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 -0.76005 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 1.52011 0.00000 0.00000 1.52011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53287 *10**21 V / m**2 V20 TOT/SRF= -0.46148 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26643 0.00000 0.00000 0.26643 0.00000 0.00000 0.00000 0.26643 0.00000 0.00000 0.26643 0.00000 0.00000 0.00000 -0.53287 0.00000 0.00000 -0.53287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06417 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98532 *10**21 V / m**2 V20 TOT/SRF= 0.85331 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49266 0.00000 0.00000 -0.49266 0.00000 0.00000 0.00000 -0.49266 0.00000 0.00000 -0.49266 0.00000 0.00000 0.00000 0.98532 0.00000 0.00000 0.98532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.535 0.000 0.000 442.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.679 0.000 0.000 916.679 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749363E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126681E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126681E-02 :DEN : DENSITY INTEGRALS = -15949.627213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170341 -3.3170341 -3.3119286 -3.3119286 -3.3025210 :EIG00006: -3.3013723 -1.6920587 -1.6746136 -0.7684934 -0.6609434 :EIG00011: -0.5037787 -0.5037787 -0.4789271 -0.4687490 -0.4687490 :EIG00016: -0.3802117 -0.2201107 -0.1126773 0.2688755 0.3089288 :EIG00021: 0.3139976 0.3300958 0.3300958 0.3445111 0.3445111 :EIG00026: 0.3574932 0.4023317 0.4070167 0.4070167 0.4516607 :EIG00031: 0.4516607 0.5188681 0.5519404 0.5820207 0.5866901 :EIG00036: 0.5866901 0.6065726 0.7365542 0.7878050 0.8011752 :EIG00041: 0.8011752 0.8121179 0.8759444 0.8795260 0.8887004 :EIG00046: 0.8887004 0.8983099 0.8983099 0.9000623 0.9017617 :EIG00051: 0.9101371 0.9101371 0.9148427 0.9188622 0.9234248 :EIG00056: 0.9234248 0.9544639 0.9732617 0.9995405 1.0321807 :EIG00061: 1.0551476 1.0894274 1.1238274 1.1238274 1.1243413 :EIG00066: 1.1298095 1.1298095 1.2247588 1.2978181 1.2978181 :EIG00071: 1.3100657 1.3894964 1.4506896 1.4506896 1.4805179 :EIG00076: 1.5034859 1.5182014 1.5726805 1.6782850 1.6782850 :EIG00081: 1.7023878 1.7505455 1.7505455 1.9064434 1.9473948 :EIG00086: 1.9473948 1.9628360 1.9911289 1.9911289 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449666 2.00000000 :BAN00029: 29 0.402355 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451661 0.479532 2.00000000 :BAN00032: 32 0.466054 0.524830 2.00000000 :BAN00033: 33 0.492379 0.551940 2.00000000 :BAN00034: 34 0.494716 0.587093 1.99761870 :BAN00035: 35 0.522916 0.587093 1.99486296 :BAN00036: 36 0.531853 0.600152 1.77926736 :BAN00037: 37 0.551589 0.708590 0.12159466 :BAN00038: 38 0.553236 0.738234 0.10665633 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801175 0.00000000 :BAN00041: 41 0.792105 0.876275 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504386 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447491 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304346 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979996 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383529565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212314935 Ry :2S 001: 2S -59.139615669 Ry :2PP001: 2P* -50.841617483 Ry :2P 001: 2P -49.924210959 Ry :3S 001: 3S -5.803783616 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.934 0.000 0.000 -398.934 :1S 002: 1S -152.082781901 Ry :2S 002: 2S -11.711483890 Ry :2PP002: 2P* -8.116896613 Ry :2P 002: 2P -8.049578893 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508483819 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.152 0.000 0.000 -789.152 :1S 004: 1S -2844.632491948 Ry :2S 004: 2S -451.616689051 Ry :2PP004: 2P* -425.830989651 Ry :2P 004: 2P -395.465639513 Ry :3S 004: 3S -95.621605478 Ry :3PP004: 3P* -84.755642190 Ry :3P 004: 3P -78.837161478 Ry :3DD004: 3D* -59.815311266 Ry :3D 004: 3D -58.549154104 Ry :4S 004: 4S -18.327754138 Ry :4PP004: 4P* -14.330965312 Ry :4P 004: 4P -13.073228119 Ry :4DD004: 4D* -6.524887675 Ry :4D 004: 4D -6.306784951 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176814 0.000000 14883.140563 14889.317376 :RTO002: 2 12.231680 0.000000 2355.955048 2368.186728 :RTO003: 3 15.205399 0.000000 304.047008 319.252407 :RTO004: 4 321.393673 0.000000 350518.775095 350840.168767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435057 :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 = 0.0001235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000910 :DIS : CHARGE DISTANCE ( 0.0004941 for atom 1 spin 1) 0.0001807 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74138 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.599D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.149D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.255D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.280D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 1.0001 Expected 0.0039 Next 0.0026 All 1.0010 :INFO : Bounds 0.100D+00 0.200D+00 0.379D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.803 RED 1.000 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.264D-02 :DIRP : |BROYD|= 0.154D-04 |PRATT|= 0.345D-03 ANGLE= 118.3 DEGREES :DIRB : |BROYD|= 0.271D-04 |PRATT|= 0.158D-02 ANGLE= 109.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027825 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188781 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.601 0.000 0.000 43.601 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 43.601 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 43.601000000 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 -------- --------- :ITE260:260. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.51991 *10**21 V / m**2 V20 TOT/SRF= 1.31628 -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 -0.75995 0.00000 0.00000 -0.75995 0.00000 0.00000 0.00000 -0.75995 0.00000 0.00000 -0.75995 0.00000 0.00000 0.00000 1.51991 0.00000 0.00000 1.51991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53273 *10**21 V / m**2 V20 TOT/SRF= -0.46136 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26637 0.00000 0.00000 0.26637 0.00000 0.00000 0.00000 0.26637 0.00000 0.00000 0.26637 0.00000 0.00000 0.00000 -0.53273 0.00000 0.00000 -0.53273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22879 *10**21 V / m**2 V20 TOT/SRF= 1.06417 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22879 0.00000 0.00000 1.22879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98546 *10**21 V / m**2 V20 TOT/SRF= 0.85344 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49273 0.00000 0.00000 -0.49273 0.00000 0.00000 0.00000 -0.49273 0.00000 0.00000 -0.49273 0.00000 0.00000 0.00000 0.98546 0.00000 0.00000 0.98546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.535 0.000 0.000 442.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.654 0.000 0.000 916.654 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126681E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126681E-02 :DEN : DENSITY INTEGRALS = -15949.627230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22447 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22447 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170342 -3.3170342 -3.3119287 -3.3119287 -3.3025213 :EIG00006: -3.3013726 -1.6920589 -1.6746138 -0.7684934 -0.6609434 :EIG00011: -0.5037790 -0.5037790 -0.4789272 -0.4687493 -0.4687493 :EIG00016: -0.3802119 -0.2201111 -0.1126778 0.2688753 0.3089284 :EIG00021: 0.3139975 0.3300957 0.3300957 0.3445108 0.3445108 :EIG00026: 0.3574930 0.4023316 0.4070164 0.4070164 0.4516606 :EIG00031: 0.4516606 0.5188679 0.5519403 0.5820204 0.5866899 :EIG00036: 0.5866899 0.6065725 0.7365539 0.7878048 0.8011749 :EIG00041: 0.8011749 0.8121178 0.8759442 0.8795258 0.8887001 :EIG00046: 0.8887001 0.8983098 0.8983098 0.9000621 0.9017615 :EIG00051: 0.9101369 0.9101369 0.9148425 0.9188620 0.9234246 :EIG00056: 0.9234246 0.9544637 0.9732615 0.9995403 1.0321805 :EIG00061: 1.0551474 1.0894272 1.1238271 1.1238271 1.1243410 :EIG00066: 1.1298094 1.1298094 1.2247585 1.2978178 1.2978178 :EIG00071: 1.3100656 1.3894962 1.4506892 1.4506892 1.4805177 :EIG00076: 1.5034856 1.5182011 1.5726802 1.6782848 1.6782848 :EIG00081: 1.7023876 1.7505453 1.7505453 1.9064432 1.9473945 :EIG00086: 1.9473945 1.9628359 1.9911287 1.9911287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449666 2.00000000 :BAN00029: 29 0.402355 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451661 0.479532 2.00000000 :BAN00032: 32 0.466054 0.524830 2.00000000 :BAN00033: 33 0.492379 0.551940 2.00000000 :BAN00034: 34 0.494716 0.587093 1.99761853 :BAN00035: 35 0.522915 0.587093 1.99486252 :BAN00036: 36 0.531853 0.600152 1.77926882 :BAN00037: 37 0.551589 0.708589 0.12159418 :BAN00038: 38 0.553236 0.738234 0.10665596 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801175 0.00000000 :BAN00041: 41 0.792105 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504326 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447510 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304345 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979980 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383543366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212314724 Ry :2S 001: 2S -59.139615785 Ry :2PP001: 2P* -50.841617566 Ry :2P 001: 2P -49.924211044 Ry :3S 001: 3S -5.803783782 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.936 0.000 0.000 -398.936 :1S 002: 1S -152.082783924 Ry :2S 002: 2S -11.711485489 Ry :2PP002: 2P* -8.116898250 Ry :2P 002: 2P -8.049580528 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508483599 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.128 0.000 0.000 -789.128 :1S 004: 1S -2844.632489944 Ry :2S 004: 2S -451.616687416 Ry :2PP004: 2P* -425.830987930 Ry :2P 004: 2P -395.465637822 Ry :3S 004: 3S -95.621604644 Ry :3PP004: 3P* -84.755641317 Ry :3P 004: 3P -78.837160646 Ry :3DD004: 3D* -59.815310321 Ry :3D 004: 3D -58.549153174 Ry :4S 004: 4S -18.327754103 Ry :4PP004: 4P* -14.330965295 Ry :4P 004: 4P -13.073228133 Ry :4DD004: 4D* -6.524887730 Ry :4D 004: 4D -6.306785015 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176813 0.000000 14883.140582 14889.317395 :RTO002: 2 12.231685 0.000000 2355.955051 2368.186736 :RTO003: 3 15.205398 0.000000 304.047008 319.252405 :RTO004: 4 321.393680 0.000000 350518.774973 350840.168653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :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= 12.7289195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027825 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188781 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000904 :DIS : CHARGE DISTANCE ( 0.0004939 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74136 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.599D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.160D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.302D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 1.0015 Expected 0.0026 Next 0.0025 All 1.0006 :INFO : Bounds 0.100D+00 0.200D+00 0.393D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.121 RED 1.001 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.255D-02 :DIRP : |BROYD|= 0.998D-05 |PRATT|= 0.385D-03 ANGLE= 103.1 DEGREES :DIRB : |BROYD|= 0.222D-04 |PRATT|= 0.159D-02 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188780 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.599 0.000 0.000 43.599 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 43.599 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 43.599000000 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 -------- --------- :ITE261:261. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51684E+00 :EFG001: EFG = 1.52002 *10**21 V / m**2 V20 TOT/SRF= 1.31637 -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 -0.76001 0.00000 0.00000 -0.76001 0.00000 0.00000 0.00000 -0.76001 0.00000 0.00000 -0.76001 0.00000 0.00000 0.00000 1.52002 0.00000 0.00000 1.52002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53277 *10**21 V / m**2 V20 TOT/SRF= -0.46139 -0.04979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26639 0.00000 0.00000 0.26639 0.00000 0.00000 0.00000 0.26639 0.00000 0.00000 0.26639 0.00000 0.00000 0.00000 -0.53277 0.00000 0.00000 -0.53277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22880 *10**21 V / m**2 V20 TOT/SRF= 1.06417 -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 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 -0.61440 0.00000 0.00000 -0.61440 0.00000 0.00000 0.00000 1.22880 0.00000 0.00000 1.22880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.98533 *10**21 V / m**2 V20 TOT/SRF= 0.85332 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 -0.49267 0.00000 0.00000 -0.49267 0.00000 0.00000 0.00000 0.98533 0.00000 0.00000 0.98533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.529 0.000 0.000 442.529 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 916.694 0.000 0.000 916.694 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749365E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126682E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126682E-02 :DEN : DENSITY INTEGRALS = -15949.627233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61821 0.22446 -0.84268 v5,v5c,v5x -1.20930 -0.39497 -0.81433 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170340 -3.3170340 -3.3119285 -3.3119285 -3.3025211 :EIG00006: -3.3013724 -1.6920588 -1.6746137 -0.7684935 -0.6609435 :EIG00011: -0.5037789 -0.5037789 -0.4789271 -0.4687492 -0.4687492 :EIG00016: -0.3802118 -0.2201107 -0.1126774 0.2688754 0.3089286 :EIG00021: 0.3139974 0.3300957 0.3300957 0.3445111 0.3445111 :EIG00026: 0.3574931 0.4023319 0.4070167 0.4070167 0.4516605 :EIG00031: 0.4516605 0.5188682 0.5519405 0.5820206 0.5866902 :EIG00036: 0.5866902 0.6065727 0.7365541 0.7878050 0.8011751 :EIG00041: 0.8011751 0.8121180 0.8759445 0.8795259 0.8887003 :EIG00046: 0.8887003 0.8983100 0.8983100 0.9000623 0.9017617 :EIG00051: 0.9101371 0.9101371 0.9148427 0.9188622 0.9234248 :EIG00056: 0.9234248 0.9544637 0.9732617 0.9995403 1.0321807 :EIG00061: 1.0551474 1.0894274 1.1238273 1.1238273 1.1243411 :EIG00066: 1.1298095 1.1298095 1.2247586 1.2978180 1.2978180 :EIG00071: 1.3100657 1.3894964 1.4506894 1.4506894 1.4805180 :EIG00076: 1.5034859 1.5182012 1.5726803 1.6782850 1.6782850 :EIG00081: 1.7023879 1.7505454 1.7505454 1.9064434 1.9473946 :EIG00086: 1.9473946 1.9628360 1.9911289 1.9911289 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449666 2.00000000 :BAN00029: 29 0.402356 0.452497 2.00000000 :BAN00030: 30 0.424960 0.463675 2.00000000 :BAN00031: 31 0.451661 0.479532 2.00000000 :BAN00032: 32 0.466054 0.524830 2.00000000 :BAN00033: 33 0.492379 0.551941 2.00000000 :BAN00034: 34 0.494716 0.587093 1.99761842 :BAN00035: 35 0.522916 0.587093 1.99486221 :BAN00036: 36 0.531853 0.600152 1.77926930 :BAN00037: 37 0.551589 0.708590 0.12159414 :BAN00038: 38 0.553236 0.738234 0.10665594 :BAN00039: 39 0.629217 0.789074 0.00000000 :BAN00040: 40 0.629638 0.801175 0.00000000 :BAN00041: 41 0.792105 0.876274 0.00000000 :BAN00042: 42 0.812118 0.877575 0.00000000 :BAN00043: 43 0.856357 0.883605 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1168 0.0246 2.0955 4.2791 0.0000 1.2539 1.3125 1.0685 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0269 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.504340 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6838 0.0994 0.0103 0.5629 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6662 0.4111 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.447510 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3684 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304344 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979982 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383533220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212315460 Ry :2S 001: 2S -59.139616119 Ry :2PP001: 2P* -50.841617954 Ry :2P 001: 2P -49.924211428 Ry :3S 001: 3S -5.803783590 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.931 0.000 0.000 -398.931 :1S 002: 1S -152.082783802 Ry :2S 002: 2S -11.711485222 Ry :2PP002: 2P* -8.116897990 Ry :2P 002: 2P -8.049580268 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508483507 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.164 0.000 0.000 -789.164 :1S 004: 1S -2844.632490381 Ry :2S 004: 2S -451.616687742 Ry :2PP004: 2P* -425.830988283 Ry :2P 004: 2P -395.465638166 Ry :3S 004: 3S -95.621604713 Ry :3PP004: 3P* -84.755641398 Ry :3P 004: 3P -78.837160714 Ry :3DD004: 3D* -59.815310426 Ry :3D 004: 3D -58.549153274 Ry :4S 004: 4S -18.327753949 Ry :4PP004: 4P* -14.330965139 Ry :4P 004: 4P -13.073227970 Ry :4DD004: 4D* -6.524887564 Ry :4D 004: 4D -6.306784847 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176811 0.000000 14883.140575 14889.317386 :RTO002: 2 12.231684 0.000000 2355.955053 2368.186738 :RTO003: 3 15.205397 0.000000 304.047007 319.252405 :RTO004: 4 321.393669 0.000000 350518.775005 350840.168674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7179927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188930 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433848 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188780 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000906 :DIS : CHARGE DISTANCE ( 0.0004946 for atom 1 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74138 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.599D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.175D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.165D+01 :INFO : Block 4 0.501D+01 :INFO : Block 5 0.232D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.0000 Expected 0.0025 Next 0.6783 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.147D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 1.000 PRED 0.003 NEXT 0.678 :INFO : DMIXM and Projections 0.100D+00 0.678D+00 :DIRP : |BROYD|= 0.376D-02 |PRATT|= 0.437D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.936D-02 |PRATT|= 0.161D-02 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188015 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.598 0.000 0.000 43.598 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 43.598 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 43.598000000 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 -------- --------- :ITE262:262. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51680E+00 :EFG001: EFG = 1.56764 *10**21 V / m**2 V20 TOT/SRF= 1.35761 -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 -0.78382 0.00000 0.00000 -0.78382 0.00000 0.00000 0.00000 -0.78382 0.00000 0.00000 -0.78382 0.00000 0.00000 0.00000 1.56764 0.00000 0.00000 1.56764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.55486 *10**21 V / m**2 V20 TOT/SRF= -0.48052 -0.04996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27743 0.00000 0.00000 0.27743 0.00000 0.00000 0.00000 0.27743 0.00000 0.00000 0.27743 0.00000 0.00000 0.00000 -0.55486 0.00000 0.00000 -0.55486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66567E+00 :EFG003: EFG = 1.23177 *10**21 V / m**2 V20 TOT/SRF= 1.06674 -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 -0.61588 0.00000 0.00000 -0.61588 0.00000 0.00000 0.00000 -0.61588 0.00000 0.00000 -0.61588 0.00000 0.00000 0.00000 1.23177 0.00000 0.00000 1.23177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10377E+00 :EFG004: EFG = 0.93578 *10**21 V / m**2 V20 TOT/SRF= 0.81041 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46789 0.00000 0.00000 -0.46789 0.00000 0.00000 0.00000 -0.46789 0.00000 0.00000 -0.46789 0.00000 0.00000 0.00000 0.93578 0.00000 0.00000 0.93578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.447 0.000 0.000 441.447 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 927.457 0.000 0.000 927.457 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748766E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748766E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127412E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127412E-02 :DEN : DENSITY INTEGRALS = -15949.613835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22445 -0.39508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22445 -0.84271 v5,v5c,v5x -1.20944 -0.39508 -0.81436 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35859 1.00377 -0.64518 v5,v5c,v5x 0.35859 1.00377 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171075 -3.3171075 -3.3120021 -3.3120021 -3.3025171 :EIG00006: -3.3013684 -1.6919623 -1.6745160 -0.7684066 -0.6608700 :EIG00011: -0.5036784 -0.5036784 -0.4788375 -0.4686466 -0.4686466 :EIG00016: -0.3801435 -0.2201022 -0.1126674 0.2689223 0.3089503 :EIG00021: 0.3140830 0.3301703 0.3301703 0.3444997 0.3444997 :EIG00026: 0.3575127 0.4022638 0.4070115 0.4070115 0.4517293 :EIG00031: 0.4517293 0.5188782 0.5518643 0.5820431 0.5866677 :EIG00036: 0.5866677 0.6064964 0.7366022 0.7878718 0.8011780 :EIG00041: 0.8011780 0.8121882 0.8759211 0.8795852 0.8887594 :EIG00046: 0.8887594 0.8983721 0.8983721 0.9001257 0.9018186 :EIG00051: 0.9101952 0.9101952 0.9148952 0.9189183 0.9234792 :EIG00056: 0.9234792 0.9545625 0.9733015 0.9996168 1.0322243 :EIG00061: 1.0552382 1.0894744 1.1238701 1.1238701 1.1244062 :EIG00066: 1.1298659 1.1298659 1.2248273 1.2978651 1.2978651 :EIG00071: 1.3101288 1.3895484 1.4507448 1.4507448 1.4805116 :EIG00076: 1.5034953 1.5182265 1.5727568 1.6783173 1.6783173 :EIG00081: 1.7024178 1.7506112 1.7506112 1.9065005 1.9474484 :EIG00086: 1.9474484 1.9628734 1.9911795 1.9911795 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383854 0.449663 2.00000000 :BAN00029: 29 0.402288 0.452550 2.00000000 :BAN00030: 30 0.424958 0.463740 2.00000000 :BAN00031: 31 0.451729 0.479483 2.00000000 :BAN00032: 32 0.466037 0.524838 2.00000000 :BAN00033: 33 0.492380 0.551864 2.00000000 :BAN00034: 34 0.494685 0.587072 1.99767609 :BAN00035: 35 0.522873 0.587072 1.99500931 :BAN00036: 36 0.531835 0.600174 1.77890234 :BAN00037: 37 0.551566 0.708603 0.12168533 :BAN00038: 38 0.553213 0.738275 0.10672694 :BAN00039: 39 0.629172 0.789095 0.00000000 :BAN00040: 40 0.629594 0.801178 0.00000000 :BAN00041: 41 0.792113 0.876336 0.00000000 :BAN00042: 42 0.812188 0.877635 0.00000000 :BAN00043: 43 0.856421 0.883663 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08480 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3745 6.1173 0.0246 2.0955 4.2791 0.0000 1.2537 1.3127 1.0687 2.4821 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2694 0.0899 -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: 0.2537 0.4000 0.3155 0.4118 6.0274 0.5062 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.521841 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6837 0.0993 0.0103 0.5628 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4326 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6661 0.4112 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.445250 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6232 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3683 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304216 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446093 :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 0.3807 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.985715 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381709137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8229283384 = 26.1633515254 sum_i Sigma_oo(i)*n(i)/2= 81.8053542431 *n/2= 81.8204354126 :EORB -0.587622752998 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212405474 Ry :2S 001: 2S -59.139657937 Ry :2PP001: 2P* -50.841664171 Ry :2P 001: 2P -49.924257256 Ry :3S 001: 3S -5.803830733 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.668 0.000 0.000 -397.668 :1S 002: 1S -152.082858704 Ry :2S 002: 2S -11.711474673 Ry :2PP002: 2P* -8.116893044 Ry :2P 002: 2P -8.049575123 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508474172 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 799.079 0.000 0.000 -799.079 :1S 004: 1S -2844.632861785 Ry :2S 004: 2S -451.617006113 Ry :2PP004: 2P* -425.831319413 Ry :2P 004: 2P -395.465964846 Ry :3S 004: 3S -95.621794102 Ry :3PP004: 3P* -84.755837311 Ry :3P 004: 3P -78.837349495 Ry :3DD004: 3D* -59.815518409 Ry :3D 004: 3D -58.549358801 Ry :4S 004: 4S -18.327775628 Ry :4PP004: 4P* -14.330981468 Ry :4P 004: 4P -13.073236049 Ry :4DD004: 4D* -6.524882520 Ry :4D 004: 4D -6.306777323 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176988 0.000000 14883.131975 14889.308963 :RTO002: 2 12.231777 0.000000 2355.956214 2368.187992 :RTO003: 3 15.205560 0.000000 304.047142 319.252702 :RTO004: 4 321.394255 0.000000 350518.799033 350840.193288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027028 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189203 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188015 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004053 :DIS : CHARGE DISTANCE ( 0.0008559 for atom 1 spin 1) 0.0003674 :BIG check (qbig,qrms,qtot) 0.285D-03 0.339D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74493 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.480D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.173D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.162D+01 :INFO : Block 4 0.373D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0459 Expected 0.6783 Next 0.9534 All 0.8401 :INFO : Bounds 0.119D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.441 RED 1.046 PRED 0.678 NEXT 0.953 :INFO : DMIXM and Projections 0.105D+00 0.953D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.552D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.141D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.779 0.000 0.000 43.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.378 0.000 0.000 128.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.378000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.54254 *10**21 V / m**2 V20 TOT/SRF= 1.33588 -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 -0.77127 0.00000 0.00000 -0.77127 0.00000 0.00000 0.00000 -0.77127 0.00000 0.00000 -0.77127 0.00000 0.00000 0.00000 1.54254 0.00000 0.00000 1.54254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.55136 *10**21 V / m**2 V20 TOT/SRF= -0.47749 -0.04993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27568 0.00000 0.00000 0.27568 0.00000 0.00000 0.00000 0.27568 0.00000 0.00000 0.27568 0.00000 0.00000 0.00000 -0.55136 0.00000 0.00000 -0.55136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66563E+00 :EFG003: EFG = 1.23056 *10**21 V / m**2 V20 TOT/SRF= 1.06569 -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 -0.61528 0.00000 0.00000 -0.61528 0.00000 0.00000 0.00000 -0.61528 0.00000 0.00000 -0.61528 0.00000 0.00000 0.00000 1.23056 0.00000 0.00000 1.23056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10372E+00 :EFG004: EFG = 0.94662 *10**21 V / m**2 V20 TOT/SRF= 0.81980 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47331 0.00000 0.00000 -0.47331 0.00000 0.00000 0.00000 -0.47331 0.00000 0.00000 -0.47331 0.00000 0.00000 0.00000 0.94662 0.00000 0.00000 0.94662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.497 0.000 0.000 442.497 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 923.480 0.000 0.000 923.480 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748954E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127287E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127287E-02 :DEN : DENSITY INTEGRALS = -15949.621661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22444 -0.84270 v5,v5c,v5x -1.20938 -0.39503 -0.81435 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35856 1.00373 -0.64517 v5,v5c,v5x 0.35856 1.00373 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169851 -3.3169851 -3.3118792 -3.3118792 -3.3023646 :EIG00006: -3.3012157 -1.6920159 -1.6745705 -0.7684484 -0.6609039 :EIG00011: -0.5037297 -0.5037297 -0.4788865 -0.4686993 -0.4686993 :EIG00016: -0.3801796 -0.2201020 -0.1126613 0.2689145 0.3089824 :EIG00021: 0.3140459 0.3301368 0.3301368 0.3445567 0.3445567 :EIG00026: 0.3575211 0.4023466 0.4070425 0.4070425 0.4517017 :EIG00031: 0.4517017 0.5189772 0.5519643 0.5821179 0.5867570 :EIG00036: 0.5867570 0.6066034 0.7365942 0.7878689 0.8012316 :EIG00041: 0.8012316 0.8121571 0.8759677 0.8795395 0.8887144 :EIG00046: 0.8887144 0.8983248 0.8983248 0.9000778 0.9017806 :EIG00051: 0.9101482 0.9101482 0.9148758 0.9188770 0.9234357 :EIG00056: 0.9234357 0.9545184 0.9732769 0.9995845 1.0322051 :EIG00061: 1.0551960 1.0894682 1.1238570 1.1238570 1.1243903 :EIG00066: 1.1298391 1.1298391 1.2248128 1.2978520 1.2978520 :EIG00071: 1.3101112 1.3895319 1.4507261 1.4507261 1.4805358 :EIG00076: 1.5034957 1.5182349 1.5727303 1.6783194 1.6783194 :EIG00081: 1.7024114 1.7505912 1.7505912 1.9064947 1.9474375 :EIG00086: 1.9474375 1.9628648 1.9911661 1.9911661 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383853 0.449700 2.00000000 :BAN00029: 29 0.402370 0.452535 2.00000000 :BAN00030: 30 0.424992 0.463714 2.00000000 :BAN00031: 31 0.451702 0.479574 2.00000000 :BAN00032: 32 0.466124 0.524941 2.00000000 :BAN00033: 33 0.492441 0.551964 2.00000000 :BAN00034: 34 0.494780 0.587159 1.99764572 :BAN00035: 35 0.522973 0.587159 1.99493264 :BAN00036: 36 0.531927 0.600239 1.77882099 :BAN00037: 37 0.551620 0.708647 0.12176960 :BAN00038: 38 0.553277 0.738274 0.10683105 :BAN00039: 39 0.629275 0.789128 0.00000000 :BAN00040: 40 0.629696 0.801232 0.00000000 :BAN00041: 41 0.792161 0.876291 0.00000000 :BAN00042: 42 0.812157 0.877597 0.00000000 :BAN00043: 43 0.856391 0.883628 0.00000000 Energy to separate low and high energystates: 0.16575 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08488 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1176 0.0246 2.0955 4.2791 0.0000 1.2564 1.3148 1.0683 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: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0277 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.550205 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0994 0.0103 0.5623 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3370 0.0014 -1.4327 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6654 0.4115 0.0981 0.5000 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.421789 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446134 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3459 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.986761 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380812920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212162204 Ry :2S 001: 2S -59.139449707 Ry :2PP001: 2P* -50.841450982 Ry :2P 001: 2P -49.924044526 Ry :3S 001: 3S -5.803693292 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.700 0.000 0.000 -398.700 :1S 002: 1S -152.082803867 Ry :2S 002: 2S -11.711463199 Ry :2PP002: 2P* -8.116878411 Ry :2P 002: 2P -8.049560618 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508488214 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.437 0.000 0.000 -795.437 :1S 004: 1S -2844.632788629 Ry :2S 004: 2S -451.616948302 Ry :2PP004: 2P* -425.831257912 Ry :2P 004: 2P -395.465904632 Ry :3S 004: 3S -95.621773594 Ry :3PP004: 3P* -84.755814917 Ry :3P 004: 3P -78.837329157 Ry :3DD004: 3D* -59.815492521 Ry :3D 004: 3D -58.549333622 Ry :4S 004: 4S -18.327802688 Ry :4PP004: 4P* -14.331009963 Ry :4P 004: 4P -13.073266800 Ry :4DD004: 4D* -6.524916697 Ry :4D 004: 4D -6.306812164 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175475 0.000000 14883.132538 14889.308012 :RTO002: 2 12.233954 0.000000 2355.955730 2368.189684 :RTO003: 3 15.205520 0.000000 304.047103 319.252623 :RTO004: 4 321.395847 0.000000 350518.792750 350840.188596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8714301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000472 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002823 :DIS : CHARGE DISTANCE ( 0.0007999 for atom 1 spin 1) 0.0003995 :BIG check (qbig,qrms,qtot) 0.267D-03 0.343D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74385 DISTAN 0.198D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.709D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.171D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.354D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.4369 Expected 0.9534 Next 0.6496 All 1.4653 :INFO : Bounds 0.716D-01 0.200D+00 0.154D+00 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 3.359 RED 1.437 PRED 0.953 NEXT 0.650 :INFO : DMIXM and Projections 0.716D-01 0.650D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.513D-03 ANGLE= 90.2 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.140D-02 ANGLE= 132.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188280 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.797 0.000 0.000 43.797 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.043 0.000 0.000 128.043 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.797 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.043 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.797000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.043000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51681E+00 :EFG001: EFG = 1.54564 *10**21 V / m**2 V20 TOT/SRF= 1.33856 -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 -0.77282 0.00000 0.00000 -0.77282 0.00000 0.00000 0.00000 -0.77282 0.00000 0.00000 -0.77282 0.00000 0.00000 0.00000 1.54564 0.00000 0.00000 1.54564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54839 *10**21 V / m**2 V20 TOT/SRF= -0.47492 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27419 0.00000 0.00000 0.27419 0.00000 0.00000 0.00000 0.27419 0.00000 0.00000 0.27419 0.00000 0.00000 0.00000 -0.54839 0.00000 0.00000 -0.54839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66564E+00 :EFG003: EFG = 1.23077 *10**21 V / m**2 V20 TOT/SRF= 1.06587 -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 -0.61538 0.00000 0.00000 -0.61538 0.00000 0.00000 0.00000 -0.61538 0.00000 0.00000 -0.61538 0.00000 0.00000 0.00000 1.23077 0.00000 0.00000 1.23077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10373E+00 :EFG004: EFG = 0.95143 *10**21 V / m**2 V20 TOT/SRF= 0.82396 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47571 0.00000 0.00000 -0.47571 0.00000 0.00000 0.00000 -0.47571 0.00000 0.00000 -0.47571 0.00000 0.00000 0.00000 0.95143 0.00000 0.00000 0.95143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.879 0.000 0.000 441.879 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.885 0.000 0.000 923.885 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840555E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748956E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127200E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127200E-02 :DEN : DENSITY INTEGRALS = -15949.620811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22445 -0.39504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22445 -0.84270 v5,v5c,v5x -1.20939 -0.39504 -0.81435 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170397 -3.3170397 -3.3119341 -3.3119341 -3.3024457 :EIG00006: -3.3012969 -1.6919987 -1.6745530 -0.7684355 -0.6608925 :EIG00011: -0.5037148 -0.5037148 -0.4788716 -0.4686841 -0.4686841 :EIG00016: -0.3801683 -0.2201038 -0.1126673 0.2689120 0.3089588 :EIG00021: 0.3140559 0.3301466 0.3301466 0.3445268 0.3445268 :EIG00026: 0.3575137 0.4023111 0.4070260 0.4070260 0.4517101 :EIG00031: 0.4517101 0.5189207 0.5519213 0.5820717 0.5867115 :EIG00036: 0.5867115 0.6065569 0.7365894 0.7878605 0.8012013 :EIG00041: 0.8012013 0.8121639 0.8759462 0.8795600 0.8887341 :EIG00046: 0.8887341 0.8983450 0.8983450 0.9000981 0.9017954 :EIG00051: 0.9101694 0.9101694 0.9148782 0.9188948 0.9234557 :EIG00056: 0.9234557 0.9545281 0.9732877 0.9995912 1.0322102 :EIG00061: 1.0552063 1.0894646 1.1238563 1.1238563 1.1243877 :EIG00066: 1.1298460 1.1298460 1.2248103 1.2978516 1.2978516 :EIG00071: 1.3101115 1.3895320 1.4507272 1.4507272 1.4805223 :EIG00076: 1.5034921 1.5182236 1.5727315 1.6783120 1.6783120 :EIG00081: 1.7024099 1.7505921 1.7505921 1.9064869 1.9474344 :EIG00086: 1.9474344 1.9628626 1.9911645 1.9911645 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383852 0.449680 2.00000000 :BAN00029: 29 0.402335 0.452537 2.00000000 :BAN00030: 30 0.424974 0.463722 2.00000000 :BAN00031: 31 0.451710 0.479532 2.00000000 :BAN00032: 32 0.466078 0.524883 2.00000000 :BAN00033: 33 0.492407 0.551921 2.00000000 :BAN00034: 34 0.494733 0.587115 1.99765103 :BAN00035: 35 0.522925 0.587115 1.99494529 :BAN00036: 36 0.531879 0.600198 1.77893142 :BAN00037: 37 0.551592 0.708620 0.12170876 :BAN00038: 38 0.553244 0.738267 0.10676351 :BAN00039: 39 0.629226 0.789106 0.00000000 :BAN00040: 40 0.629647 0.801201 0.00000000 :BAN00041: 41 0.792133 0.876310 0.00000000 :BAN00042: 42 0.812164 0.877612 0.00000000 :BAN00043: 43 0.856400 0.883642 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08483 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1180 0.0246 2.0955 4.2791 0.0000 1.2566 1.3148 1.0683 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: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0281 0.5061 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.541046 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0994 0.0103 0.5623 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3371 0.0014 -1.4327 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6653 0.4115 0.0980 0.4999 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.421916 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304556 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446070 :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 0.3807 0.1626 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3459 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.987257 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381984284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212277755 Ry :2S 001: 2S -59.139551055 Ry :2PP001: 2P* -50.841554589 Ry :2P 001: 2P -49.924147924 Ry :3S 001: 3S -5.803759162 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.118 0.000 0.000 -398.118 :1S 002: 1S -152.082823796 Ry :2S 002: 2S -11.711469644 Ry :2PP002: 2P* -8.116886026 Ry :2P 002: 2P -8.049568182 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508475964 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.804 0.000 0.000 -795.804 :1S 004: 1S -2844.632750105 Ry :2S 004: 2S -451.616912120 Ry :2PP004: 2P* -425.831221192 Ry :2P 004: 2P -395.465868101 Ry :3S 004: 3S -95.621742303 Ry :3PP004: 3P* -84.755783385 Ry :3P 004: 3P -78.837297878 Ry :3DD004: 3D* -59.815460559 Ry :3D 004: 3D -58.549301750 Ry :4S 004: 4S -18.327777100 Ry :4PP004: 4P* -14.330984585 Ry :4P 004: 4P -13.073241732 Ry :4DD004: 4D* -6.524892220 Ry :4D 004: 4D -6.306787790 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175586 0.000000 14883.133875 14889.309462 :RTO002: 2 12.233926 0.000000 2355.955817 2368.189743 :RTO003: 3 15.205510 0.000000 304.047101 319.252611 :RTO004: 4 321.395067 0.000000 350518.791437 350840.186504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188280 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003141 :DIS : CHARGE DISTANCE ( 0.0011469 for atom 1 spin 1) 0.0005195 :BIG check (qbig,qrms,qtot) 0.382D-03 0.469D-03 0.520D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74373 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.815D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.348D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 1.0846 Expected 0.6496 Next 0.3910 All 1.1334 :INFO : Bounds 0.632D-01 0.200D+00 0.256D+00 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.310 RED 1.085 PRED 0.650 NEXT 0.391 :INFO : DMIXM and Projections 0.632D-01 0.391D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.453D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.347D-02 |PRATT|= 0.140D-02 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188075 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.521045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.761 0.000 0.000 43.761 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.081 0.000 0.000 128.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.761 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.081 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.081000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51682E+00 :EFG001: EFG = 1.54708 *10**21 V / m**2 V20 TOT/SRF= 1.33981 -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 -0.77354 0.00000 0.00000 -0.77354 0.00000 0.00000 0.00000 -0.77354 0.00000 0.00000 -0.77354 0.00000 0.00000 0.00000 1.54708 0.00000 0.00000 1.54708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.55700 *10**21 V / m**2 V20 TOT/SRF= -0.48238 -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 0.27850 0.00000 0.00000 0.27850 0.00000 0.00000 0.00000 0.27850 0.00000 0.00000 0.27850 0.00000 0.00000 0.00000 -0.55700 0.00000 0.00000 -0.55700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66564E+00 :EFG003: EFG = 1.23074 *10**21 V / m**2 V20 TOT/SRF= 1.06585 -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 -0.61537 0.00000 0.00000 -0.61537 0.00000 0.00000 0.00000 -0.61537 0.00000 0.00000 -0.61537 0.00000 0.00000 0.00000 1.23074 0.00000 0.00000 1.23074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10373E+00 :EFG004: EFG = 0.93549 *10**21 V / m**2 V20 TOT/SRF= 0.81016 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46775 0.00000 0.00000 -0.46775 0.00000 0.00000 0.00000 -0.46775 0.00000 0.00000 -0.46775 0.00000 0.00000 0.00000 0.93549 0.00000 0.00000 0.93549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.106 0.000 0.000 443.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 924.432 0.000 0.000 924.432 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127473E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127473E-02 :DEN : DENSITY INTEGRALS = -15949.618739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22443 -0.84271 v5,v5c,v5x -1.20943 -0.39508 -0.81435 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35857 1.00374 -0.64517 v5,v5c,v5x 0.35857 1.00374 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170150 -3.3170150 -3.3119092 -3.3119092 -3.3023641 :EIG00006: -3.3012152 -1.6920078 -1.6745625 -0.7684364 -0.6608909 :EIG00011: -0.5037193 -0.5037193 -0.4788785 -0.4686891 -0.4686891 :EIG00016: -0.3801721 -0.2201082 -0.1126632 0.2689191 0.3089891 :EIG00021: 0.3140605 0.3301477 0.3301477 0.3445509 0.3445509 :EIG00026: 0.3575203 0.4023188 0.4070361 0.4070361 0.4517126 :EIG00031: 0.4517126 0.5189802 0.5519330 0.5821264 0.5867473 :EIG00036: 0.5867473 0.6065719 0.7366048 0.7878774 0.8012313 :EIG00041: 0.8012313 0.8121671 0.8759481 0.8795425 0.8887178 :EIG00046: 0.8887178 0.8983273 0.8983273 0.9000809 0.9017853 :EIG00051: 0.9101495 0.9101495 0.9148782 0.9188810 0.9234376 :EIG00056: 0.9234376 0.9545314 0.9732775 0.9995960 1.0322116 :EIG00061: 1.0552083 1.0894720 1.1238632 1.1238632 1.1244059 :EIG00066: 1.1298436 1.1298436 1.2248220 1.2978603 1.2978603 :EIG00071: 1.3101209 1.3895369 1.4507317 1.4507317 1.4805291 :EIG00076: 1.5034956 1.5182435 1.5727451 1.6783224 1.6783224 :EIG00081: 1.7024068 1.7506023 1.7506023 1.9065052 1.9474468 :EIG00086: 1.9474468 1.9628702 1.9911711 1.9911711 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383858 0.449693 2.00000000 :BAN00029: 29 0.402343 0.452542 2.00000000 :BAN00030: 30 0.424984 0.463724 2.00000000 :BAN00031: 31 0.451713 0.479554 2.00000000 :BAN00032: 32 0.466116 0.524943 2.00000000 :BAN00033: 33 0.492441 0.551933 2.00000000 :BAN00034: 34 0.494766 0.587149 1.99766981 :BAN00035: 35 0.522956 0.587149 1.99499425 :BAN00036: 36 0.531920 0.600249 1.77864985 :BAN00037: 37 0.551609 0.708649 0.12181626 :BAN00038: 38 0.553266 0.738282 0.10686982 :BAN00039: 39 0.629255 0.789131 0.00000000 :BAN00040: 40 0.629676 0.801231 0.00000000 :BAN00041: 41 0.792162 0.876295 0.00000000 :BAN00042: 42 0.812167 0.877601 0.00000000 :BAN00043: 43 0.856396 0.883631 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08488 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1177 0.0246 2.0955 4.2791 0.0000 1.2563 1.3149 1.0684 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: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0278 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.557423 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0994 0.0103 0.5623 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3370 0.0014 -1.4327 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6653 0.4115 0.0981 0.4999 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.420712 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304685 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446130 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3459 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.987524 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380920847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212188555 Ry :2S 001: 2S -59.139475113 Ry :2PP001: 2P* -50.841476457 Ry :2P 001: 2P -49.924069992 Ry :3S 001: 3S -5.803713636 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.217 0.000 0.000 -399.217 :1S 002: 1S -152.082796098 Ry :2S 002: 2S -11.711458650 Ry :2PP002: 2P* -8.116873355 Ry :2P 002: 2P -8.049555590 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508477200 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 796.324 0.000 0.000 -796.324 :1S 004: 1S -2844.632844606 Ry :2S 004: 2S -451.616996894 Ry :2PP004: 2P* -425.831308287 Ry :2P 004: 2P -395.465954387 Ry :3S 004: 3S -95.621804494 Ry :3PP004: 3P* -84.755846703 Ry :3P 004: 3P -78.837359985 Ry :3DD004: 3D* -59.815525948 Ry :3D 004: 3D -58.549366716 Ry :4S 004: 4S -18.327811650 Ry :4PP004: 4P* -14.331018236 Ry :4P 004: 4P -13.073274005 Ry :4DD004: 4D* -6.524922189 Ry :4D 004: 4D -6.306817332 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175461 0.000000 14883.130971 14889.306433 :RTO002: 2 12.233962 0.000000 2355.955789 2368.189751 :RTO003: 3 15.205520 0.000000 304.047113 319.252633 :RTO004: 4 321.396182 0.000000 350518.796200 350840.192382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188697 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188075 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003181 :DIS : CHARGE DISTANCE ( 0.0009291 for atom 1 spin 1) 0.0004386 :BIG check (qbig,qrms,qtot) 0.310D-03 0.383D-03 0.439D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74446 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.673D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.168D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.335D+01 :INFO : Block 5 0.150D+01 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 0.9186 Expected 0.3910 Next 0.4072 All 0.8448 :INFO : Bounds 0.748D-01 0.200D+00 0.246D+00 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 3.222 RED 0.919 PRED 0.391 NEXT 0.407 :INFO : DMIXM and Projections 0.748D-01 0.407D+00 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.523D-03 ANGLE= 83.0 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.140D-02 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188145 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.521012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.889 0.000 0.000 43.889 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.108 0.000 0.000 128.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.889 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.108 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.108000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.52701 *10**21 V / m**2 V20 TOT/SRF= 1.32243 -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 -0.76351 0.00000 0.00000 -0.76351 0.00000 0.00000 0.00000 -0.76351 0.00000 0.00000 -0.76351 0.00000 0.00000 0.00000 1.52701 0.00000 0.00000 1.52701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -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 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66561E+00 :EFG003: EFG = 1.22923 *10**21 V / m**2 V20 TOT/SRF= 1.06454 -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 -0.61462 0.00000 0.00000 -0.61462 0.00000 0.00000 0.00000 -0.61462 0.00000 0.00000 -0.61462 0.00000 0.00000 0.00000 1.22923 0.00000 0.00000 1.22923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10368E+00 :EFG004: EFG = 0.93507 *10**21 V / m**2 V20 TOT/SRF= 0.80979 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46753 0.00000 0.00000 -0.46753 0.00000 0.00000 0.00000 -0.46753 0.00000 0.00000 -0.46753 0.00000 0.00000 0.00000 0.93507 0.00000 0.00000 0.93507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.634 0.000 0.000 445.634 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.057 0.000 0.000 920.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749037E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127541E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127541E-02 :DEN : DENSITY INTEGRALS = -15949.620097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22442 -0.84270 v5,v5c,v5x -1.20945 -0.39512 -0.81433 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35855 1.00371 -0.64517 v5,v5c,v5x 0.35855 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170255 -3.3170255 -3.3119197 -3.3119197 -3.3023298 :EIG00006: -3.3011809 -1.6920535 -1.6746094 -0.7684669 -0.6609109 :EIG00011: -0.5037613 -0.5037613 -0.4789200 -0.4687327 -0.4687327 :EIG00016: -0.3802005 -0.2201290 -0.1126720 0.2689017 0.3090034 :EIG00021: 0.3140386 0.3301232 0.3301232 0.3445554 0.3445554 :EIG00026: 0.3575078 0.4023032 0.4070295 0.4070295 0.4516921 :EIG00031: 0.4516921 0.5190068 0.5519158 0.5821547 0.5867555 :EIG00036: 0.5867555 0.6065558 0.7366037 0.7878622 0.8012410 :EIG00041: 0.8012410 0.8121474 0.8759201 0.8795061 0.8886829 :EIG00046: 0.8886829 0.8982879 0.8982879 0.9000426 0.9017571 :EIG00051: 0.9101094 0.9101094 0.9148512 0.9188502 0.9234019 :EIG00056: 0.9234019 0.9544990 0.9732513 0.9995752 1.0322004 :EIG00061: 1.0551792 1.0894542 1.1238531 1.1238531 1.1244064 :EIG00066: 1.1298172 1.1298172 1.2248037 1.2978522 1.2978522 :EIG00071: 1.3101064 1.3895176 1.4507112 1.4507112 1.4805214 :EIG00076: 1.5034914 1.5182552 1.5727350 1.6783131 1.6783131 :EIG00081: 1.7023774 1.7505887 1.7505887 1.9065009 1.9474383 :EIG00086: 1.9474383 1.9628621 1.9911533 1.9911533 ******************************************************** :KPT : NUMBER 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 0.449687 2.00000000 :BAN00029: 29 0.402327 0.452524 2.00000000 :BAN00030: 30 0.424970 0.463701 2.00000000 :BAN00031: 31 0.451692 0.479550 2.00000000 :BAN00032: 32 0.466127 0.524970 2.00000000 :BAN00033: 33 0.492455 0.551916 2.00000000 :BAN00034: 34 0.494769 0.587157 1.99769459 :BAN00035: 35 0.522957 0.587157 1.99505792 :BAN00036: 36 0.531933 0.600277 1.77838027 :BAN00037: 37 0.551605 0.708655 0.12190941 :BAN00038: 38 0.553266 0.738280 0.10695780 :BAN00039: 39 0.629250 0.789134 0.00000000 :BAN00040: 40 0.629671 0.801241 0.00000000 :BAN00041: 41 0.792170 0.876259 0.00000000 :BAN00042: 42 0.812147 0.877570 0.00000000 :BAN00043: 43 0.856367 0.883598 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1177 0.0246 2.0955 4.2791 0.0000 1.2561 1.3150 1.0685 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: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0277 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.569945 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3368 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6653 0.4115 0.0981 0.4999 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.419086 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305015 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3604 0.3459 0.1565 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.985630 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381889118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212154393 Ry :2S 001: 2S -59.139474985 Ry :2PP001: 2P* -50.841472791 Ry :2P 001: 2P -49.924066637 Ry :3S 001: 3S -5.803710240 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.603 0.000 0.000 -401.603 :1S 002: 1S -152.082720527 Ry :2S 002: 2S -11.711451218 Ry :2PP002: 2P* -8.116860556 Ry :2P 002: 2P -8.049543011 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508464569 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.323 0.000 0.000 -792.323 :1S 004: 1S -2844.632769434 Ry :2S 004: 2S -451.616934825 Ry :2PP004: 2P* -425.831243075 Ry :2P 004: 2P -395.465890274 Ry :3S 004: 3S -95.621775356 Ry :3PP004: 3P* -84.755815871 Ry :3P 004: 3P -78.837331045 Ry :3DD004: 3D* -59.815491981 Ry :3D 004: 3D -58.549333390 Ry :4S 004: 4S -18.327829121 Ry :4PP004: 4P* -14.331037239 Ry :4P 004: 4P -13.073295348 Ry :4DD004: 4D* -6.524947233 Ry :4D 004: 4D -6.306843072 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175262 0.000000 14883.131727 14889.306989 :RTO002: 2 12.233941 0.000000 2355.955172 2368.189113 :RTO003: 3 15.205432 0.000000 304.047057 319.252489 :RTO004: 4 321.396866 0.000000 350518.790591 350840.187457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188447 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188145 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000546 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001939 :DIS : CHARGE DISTANCE ( 0.0008399 for atom 1 spin 1) 0.0003818 :BIG check (qbig,qrms,qtot) 0.280D-03 0.343D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74388 DISTAN 0.202D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.606D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.164D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.328D+01 :INFO : Block 5 0.145D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9543 Expected 0.4072 Next 0.4219 All 0.9147 :INFO : Bounds 0.817D-01 0.200D+00 0.237D+00 0.817D-01 :DIRM : MEMORY 8/8 RESCALE 3.115 RED 0.954 PRED 0.407 NEXT 0.422 :INFO : DMIXM and Projections 0.817D-01 0.422D+00 :DIRP : |BROYD|= 0.293D-03 |PRATT|= 0.556D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.139D-02 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.031 0.000 0.000 44.031 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.734 0.000 0.000 127.734 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.031 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.734000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51684E+00 :EFG001: EFG = 1.52120 *10**21 V / m**2 V20 TOT/SRF= 1.31740 -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 -0.76060 0.00000 0.00000 -0.76060 0.00000 0.00000 0.00000 -0.76060 0.00000 0.00000 -0.76060 0.00000 0.00000 0.00000 1.52120 0.00000 0.00000 1.52120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33831E+00 :EFG002: EFG = -0.55755 *10**21 V / m**2 V20 TOT/SRF= -0.48286 -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 0.27878 0.00000 0.00000 0.27878 0.00000 0.00000 0.00000 0.27878 0.00000 0.00000 0.27878 0.00000 0.00000 0.00000 -0.55755 0.00000 0.00000 -0.55755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22895 *10**21 V / m**2 V20 TOT/SRF= 1.06430 -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 -0.61448 0.00000 0.00000 -0.61448 0.00000 0.00000 0.00000 -0.61448 0.00000 0.00000 -0.61448 0.00000 0.00000 0.00000 1.22895 0.00000 0.00000 1.22895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10368E+00 :EFG004: EFG = 0.93723 *10**21 V / m**2 V20 TOT/SRF= 0.81167 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46862 0.00000 0.00000 -0.46862 0.00000 0.00000 0.00000 -0.46862 0.00000 0.00000 -0.46862 0.00000 0.00000 0.00000 0.93723 0.00000 0.00000 0.93723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.583 0.000 0.000 445.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.726 0.000 0.000 919.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127503E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127503E-02 :DEN : DENSITY INTEGRALS = -15949.621733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22441 -0.84269 v5,v5c,v5x -1.20943 -0.39510 -0.81434 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35854 1.00370 -0.64517 v5,v5c,v5x 0.35854 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170221 -3.3170221 -3.3119162 -3.3119162 -3.3023228 :EIG00006: -3.3011739 -1.6920576 -1.6746132 -0.7684777 -0.6609239 :EIG00011: -0.5037671 -0.5037671 -0.4789243 -0.4687380 -0.4687380 :EIG00016: -0.3802058 -0.2201278 -0.1126726 0.2688958 0.3090032 :EIG00021: 0.3140268 0.3301131 0.3301131 0.3445584 0.3445584 :EIG00026: 0.3575044 0.4023083 0.4070311 0.4070311 0.4516809 :EIG00031: 0.4516809 0.5190127 0.5519198 0.5821566 0.5867601 :EIG00036: 0.5867601 0.6065600 0.7365991 0.7878615 0.8012409 :EIG00041: 0.8012409 0.8121465 0.8759222 0.8795066 0.8886842 :EIG00046: 0.8886842 0.8982894 0.8982894 0.9000441 0.9017574 :EIG00051: 0.9101116 0.9101116 0.9148499 0.9188508 0.9234039 :EIG00056: 0.9234039 0.9544920 0.9732542 0.9995699 1.0322016 :EIG00061: 1.0551729 1.0894529 1.1238505 1.1238505 1.1243998 :EIG00066: 1.1298145 1.1298145 1.2247986 1.2978482 1.2978482 :EIG00071: 1.3101023 1.3895157 1.4507079 1.4507079 1.4805224 :EIG00076: 1.5034918 1.5182530 1.5727288 1.6783124 1.6783124 :EIG00081: 1.7023787 1.7505818 1.7505818 1.9064999 1.9474331 :EIG00086: 1.9474331 1.9628607 1.9911519 1.9911519 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383833 0.449689 2.00000000 :BAN00029: 29 0.402332 0.452517 2.00000000 :BAN00030: 30 0.424969 0.463691 2.00000000 :BAN00031: 31 0.451681 0.479555 2.00000000 :BAN00032: 32 0.466131 0.524976 2.00000000 :BAN00033: 33 0.492455 0.551920 2.00000000 :BAN00034: 34 0.494773 0.587161 1.99768984 :BAN00035: 35 0.522962 0.587161 1.99504498 :BAN00036: 36 0.531936 0.600278 1.77839038 :BAN00037: 37 0.551607 0.708655 0.12191210 :BAN00038: 38 0.553268 0.738276 0.10696269 :BAN00039: 39 0.629254 0.789134 0.00000000 :BAN00040: 40 0.629676 0.801241 0.00000000 :BAN00041: 41 0.792170 0.876259 0.00000000 :BAN00042: 42 0.812147 0.877570 0.00000000 :BAN00043: 43 0.856368 0.883599 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1176 0.0246 2.0955 4.2791 0.0000 1.2561 1.3150 1.0685 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: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0277 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.571188 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3368 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6653 0.4115 0.0981 0.4999 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.419209 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418864 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3689 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305019 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446193 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3604 0.3458 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.985207 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382019949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212151909 Ry :2S 001: 2S -59.139475124 Ry :2PP001: 2P* -50.841472763 Ry :2P 001: 2P -49.924066624 Ry :3S 001: 3S -5.803705976 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.580 0.000 0.000 -401.580 :1S 002: 1S -152.082721037 Ry :2S 002: 2S -11.711455306 Ry :2PP002: 2P* -8.116864457 Ry :2P 002: 2P -8.049546918 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508478304 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.019 0.000 0.000 -792.019 :1S 004: 1S -2844.632733105 Ry :2S 004: 2S -451.616902123 Ry :2PP004: 2P* -425.831209523 Ry :2P 004: 2P -395.465857021 Ry :3S 004: 3S -95.621751417 Ry :3PP004: 3P* -84.755791480 Ry :3P 004: 3P -78.837307165 Ry :3DD004: 3D* -59.815466766 Ry :3D 004: 3D -58.549308347 Ry :4S 004: 4S -18.327818534 Ry :4PP004: 4P* -14.331027172 Ry :4P 004: 4P -13.073286031 Ry :4DD004: 4D* -6.524939272 Ry :4D 004: 4D -6.306835350 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175202 0.000000 14883.132324 14889.307526 :RTO002: 2 12.233963 0.000000 2355.955110 2368.189073 :RTO003: 3 15.205446 0.000000 304.047054 319.252500 :RTO004: 4 321.396402 0.000000 350518.788806 350840.185208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8714521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001746 :DIS : CHARGE DISTANCE ( 0.0008042 for atom 1 spin 1) 0.0003637 :BIG check (qbig,qrms,qtot) 0.268D-03 0.328D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74359 DISTAN 0.195D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.580D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.161D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.321D+01 :INFO : Block 5 0.141D+01 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9606 Expected 0.4219 Next 0.3317 All 0.9588 :INFO : Bounds 0.852D-01 0.200D+00 0.301D+00 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 3.018 RED 0.961 PRED 0.422 NEXT 0.332 :INFO : DMIXM and Projections 0.852D-01 0.332D+00 :DIRP : |BROYD|= 0.223D-02 |PRATT|= 0.541D-03 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.495D-02 |PRATT|= 0.138D-02 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.003 0.000 0.000 44.003 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.707 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.003 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.003000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.707000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.48747 *10**21 V / m**2 V20 TOT/SRF= 1.28818 -0.07478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74373 0.00000 0.00000 -0.74373 0.00000 0.00000 0.00000 -0.74373 0.00000 0.00000 -0.74373 0.00000 0.00000 0.00000 1.48747 0.00000 0.00000 1.48747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54268 *10**21 V / m**2 V20 TOT/SRF= -0.46998 -0.04993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27134 0.00000 0.00000 0.27134 0.00000 0.00000 0.00000 0.27134 0.00000 0.00000 0.27134 0.00000 0.00000 0.00000 -0.54268 0.00000 0.00000 -0.54268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22777 *10**21 V / m**2 V20 TOT/SRF= 1.06328 -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 -0.61388 0.00000 0.00000 -0.61388 0.00000 0.00000 0.00000 -0.61388 0.00000 0.00000 -0.61388 0.00000 0.00000 0.00000 1.22777 0.00000 0.00000 1.22777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10364E+00 :EFG004: EFG = 0.95484 *10**21 V / m**2 V20 TOT/SRF= 0.82691 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47742 0.00000 0.00000 -0.47742 0.00000 0.00000 0.00000 -0.47742 0.00000 0.00000 -0.47742 0.00000 0.00000 0.00000 0.95484 0.00000 0.00000 0.95484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.828 0.000 0.000 443.828 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 919.541 0.000 0.000 919.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838381E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748874E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127212E-02 :DEN : DENSITY INTEGRALS = -15949.631735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22441 -0.84268 v5,v5c,v5x -1.20935 -0.39495 -0.81440 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35850 1.00367 -0.64516 v5,v5c,v5x 0.35850 1.00367 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170173 -3.3170173 -3.3119116 -3.3119116 -3.3023138 :EIG00006: -3.3011649 -1.6920533 -1.6746069 -0.7685166 -0.6609774 :EIG00011: -0.5037757 -0.5037757 -0.4789267 -0.4687434 -0.4687434 :EIG00016: -0.3802193 -0.2201221 -0.1126873 0.2688665 0.3089802 :EIG00021: 0.3139777 0.3300738 0.3300738 0.3445597 0.3445597 :EIG00026: 0.3574860 0.4023272 0.4070314 0.4070314 0.4516359 :EIG00031: 0.4516359 0.5190223 0.5519324 0.5821400 0.5867673 :EIG00036: 0.5867673 0.6065729 0.7365644 0.7878620 0.8012203 :EIG00041: 0.8012203 0.8121534 0.8759339 0.8795383 0.8887195 :EIG00046: 0.8887195 0.8983260 0.8983260 0.9000806 0.9017783 :EIG00051: 0.9101541 0.9101541 0.9148507 0.9188778 0.9234446 :EIG00056: 0.9234446 0.9544676 0.9732910 0.9995487 1.0322176 :EIG00061: 1.0551528 1.0894511 1.1238340 1.1238340 1.1243559 :EIG00066: 1.1298119 1.1298119 1.2247726 1.2978242 1.2978242 :EIG00071: 1.3100855 1.3895089 1.4506915 1.4506915 1.4805183 :EIG00076: 1.5034845 1.5182224 1.5726911 1.6783058 1.6783058 :EIG00081: 1.7023930 1.7505446 1.7505446 1.9064921 1.9473998 :EIG00086: 1.9473998 1.9628519 1.9911461 1.9911461 ******************************************************** :KPT : NUMBER 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 0.449696 2.00000000 :BAN00029: 29 0.402351 0.452486 2.00000000 :BAN00030: 30 0.424961 0.463649 2.00000000 :BAN00031: 31 0.451636 0.479568 2.00000000 :BAN00032: 32 0.466138 0.524986 2.00000000 :BAN00033: 33 0.492434 0.551932 2.00000000 :BAN00034: 34 0.494786 0.587168 1.99765201 :BAN00035: 35 0.522971 0.587168 1.99494299 :BAN00036: 36 0.531930 0.600254 1.77857747 :BAN00037: 37 0.551604 0.708638 0.12188115 :BAN00038: 38 0.553267 0.738244 0.10694639 :BAN00039: 39 0.629267 0.789119 0.00000000 :BAN00040: 40 0.629688 0.801220 0.00000000 :BAN00041: 41 0.792151 0.876290 0.00000000 :BAN00042: 42 0.812153 0.877590 0.00000000 :BAN00043: 43 0.856389 0.883627 0.00000000 Energy to separate low and high energystates: 0.16575 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08489 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1174 0.0246 2.0955 4.2791 0.0000 1.2561 1.3150 1.0685 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: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0275 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.573329 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0995 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1472 0.0176 -0.3370 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6655 0.4115 0.0981 0.5000 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.420795 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304952 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446112 :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 0.3807 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3459 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.983824 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382721168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212181721 Ry :2S 001: 2S -59.139502273 Ry :2PP001: 2P* -50.841500996 Ry :2P 001: 2P -49.924094752 Ry :3S 001: 3S -5.803702181 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.042 0.000 0.000 -400.042 :1S 002: 1S -152.082786360 Ry :2S 002: 2S -11.711504349 Ry :2PP002: 2P* -8.116915541 Ry :2P 002: 2P -8.049597915 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508540432 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.889 0.000 0.000 -791.889 :1S 004: 1S -2844.632516781 Ry :2S 004: 2S -451.616703619 Ry :2PP004: 2P* -425.831006859 Ry :2P 004: 2P -395.465655816 Ry :3S 004: 3S -95.621595627 Ry :3PP004: 3P* -84.755633481 Ry :3P 004: 3P -78.837151674 Ry :3DD004: 3D* -59.815304767 Ry :3D 004: 3D -58.549147190 Ry :4S 004: 4S -18.327729660 Ry :4PP004: 4P* -14.330941037 Ry :4P 004: 4P -13.073203802 Ry :4DD004: 4D* -6.524864345 Ry :4D 004: 4D -6.306761687 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174938 0.000000 14883.136523 14889.311461 :RTO002: 2 12.234180 0.000000 2355.955017 2368.189197 :RTO003: 3 15.205517 0.000000 304.047049 319.252566 :RTO004: 4 321.392925 0.000000 350518.779466 350840.172391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7178683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8712228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189525 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188360 :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 = 0.0006993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001752 :DIS : CHARGE DISTANCE ( 0.0006993 for atom 1 spin 1) 0.0003246 :BIG check (qbig,qrms,qtot) 0.233D-03 0.283D-03 0.325D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74165 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.159D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.286D+01 :INFO : Block 5 0.139D+01 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.7150 Expected 0.3317 Next 0.3235 All 0.7501 :INFO : Bounds 0.114D+00 0.200D+00 0.309D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.955 RED 0.715 PRED 0.332 NEXT 0.323 :INFO : DMIXM and Projections 0.114D+00 0.323D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.468D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.138D-02 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188726 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.786 0.000 0.000 43.786 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 43.786 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 43.786000000 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 -------- --------- :ITE269:269. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.47166 *10**21 V / m**2 V20 TOT/SRF= 1.27450 -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 -0.73583 0.00000 0.00000 -0.73583 0.00000 0.00000 0.00000 -0.73583 0.00000 0.00000 -0.73583 0.00000 0.00000 0.00000 1.47166 0.00000 0.00000 1.47166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53426 *10**21 V / m**2 V20 TOT/SRF= -0.46268 -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 0.26713 0.00000 0.00000 0.26713 0.00000 0.00000 0.00000 0.26713 0.00000 0.00000 0.26713 0.00000 0.00000 0.00000 -0.53426 0.00000 0.00000 -0.53426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66556E+00 :EFG003: EFG = 1.22744 *10**21 V / m**2 V20 TOT/SRF= 1.06300 -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 -0.61372 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 = 0.10365E+00 :EFG004: EFG = 0.96601 *10**21 V / m**2 V20 TOT/SRF= 0.83659 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48300 0.00000 0.00000 -0.48300 0.00000 0.00000 0.00000 -0.48300 0.00000 0.00000 -0.48300 0.00000 0.00000 0.00000 0.96601 0.00000 0.00000 0.96601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.444 0.000 0.000 443.444 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 918.795 0.000 0.000 918.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4667174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4667174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748958E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748958E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127137E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127137E-02 :DEN : DENSITY INTEGRALS = -15949.632475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22445 -0.39493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61823 0.22445 -0.84268 v5,v5c,v5x -1.20936 -0.39493 -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 0.35849 1.00365 -0.64516 v5,v5c,v5x 0.35849 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170282 -3.3170282 -3.3119224 -3.3119224 -3.3023195 :EIG00006: -3.3011706 -1.6920499 -1.6746043 -0.7684966 -0.6609478 :EIG00011: -0.5037707 -0.5037707 -0.4789268 -0.4687398 -0.4687398 :EIG00016: -0.3802144 -0.2201440 -0.1127126 0.2688658 0.3089576 :EIG00021: 0.3139994 0.3300912 0.3300912 0.3445435 0.3445435 :EIG00026: 0.3574836 0.4023096 0.4070140 0.4070140 0.4516603 :EIG00031: 0.4516603 0.5190119 0.5519188 0.5821258 0.5867519 :EIG00036: 0.5867519 0.6065607 0.7365509 0.7878577 0.8012030 :EIG00041: 0.8012030 0.8121504 0.8759192 0.8795449 0.8887239 :EIG00046: 0.8887239 0.8983275 0.8983275 0.9000829 0.9017761 :EIG00051: 0.9101563 0.9101563 0.9148385 0.9188799 0.9234498 :EIG00056: 0.9234498 0.9544685 0.9732914 0.9995468 1.0322153 :EIG00061: 1.0551543 1.0894464 1.1238216 1.1238216 1.1243488 :EIG00066: 1.1298089 1.1298089 1.2247659 1.2978172 1.2978172 :EIG00071: 1.3100861 1.3894969 1.4506788 1.4506788 1.4804977 :EIG00076: 1.5034629 1.5182017 1.5726798 1.6782941 1.6782941 :EIG00081: 1.7023761 1.7505409 1.7505409 1.9064822 1.9473897 :EIG00086: 1.9473897 1.9628422 1.9911328 1.9911328 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449685 2.00000000 :BAN00029: 29 0.402333 0.452499 2.00000000 :BAN00030: 30 0.424959 0.463671 2.00000000 :BAN00031: 31 0.451660 0.479554 2.00000000 :BAN00032: 32 0.466124 0.524977 2.00000000 :BAN00033: 33 0.492418 0.551919 2.00000000 :BAN00034: 34 0.494774 0.587153 1.99765209 :BAN00035: 35 0.522958 0.587153 1.99494447 :BAN00036: 36 0.531916 0.600240 1.77857084 :BAN00037: 37 0.551588 0.708623 0.12188290 :BAN00038: 38 0.553252 0.738230 0.10694970 :BAN00039: 39 0.629256 0.789106 0.00000000 :BAN00040: 40 0.629677 0.801203 0.00000000 :BAN00041: 41 0.792134 0.876295 0.00000000 :BAN00042: 42 0.812150 0.877592 0.00000000 :BAN00043: 43 0.856388 0.883628 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08487 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1174 0.0246 2.0955 4.2791 0.0000 1.2561 1.3150 1.0685 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: 0.0968 -0.1869 6.0591 -3.2693 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0275 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.574628 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0995 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3371 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6655 0.4115 0.0981 0.5000 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.421237 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418875 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3689 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305052 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3458 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.984608 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382915922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212182799 Ry :2S 001: 2S -59.139500458 Ry :2PP001: 2P* -50.841499422 Ry :2P 001: 2P -49.924093160 Ry :3S 001: 3S -5.803710322 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.597 0.000 0.000 -399.597 :1S 002: 1S -152.082829288 Ry :2S 002: 2S -11.711537544 Ry :2PP002: 2P* -8.116949901 Ry :2P 002: 2P -8.049632228 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508491001 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 -2844.632486910 Ry :2S 004: 2S -451.616676893 Ry :2PP004: 2P* -425.830979314 Ry :2P 004: 2P -395.465628552 Ry :3S 004: 3S -95.621577422 Ry :3PP004: 3P* -84.755614855 Ry :3P 004: 3P -78.837133502 Ry :3DD004: 3D* -59.815285327 Ry :3D 004: 3D -58.549127910 Ry :4S 004: 4S -18.327721567 Ry :4PP004: 4P* -14.330933223 Ry :4P 004: 4P -13.073196442 Ry :4DD004: 4D* -6.524857611 Ry :4D 004: 4D -6.306755083 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174973 0.000000 14883.138136 14889.313109 :RTO002: 2 12.234289 0.000000 2355.954982 2368.189270 :RTO003: 3 15.205415 0.000000 304.047026 319.252440 :RTO004: 4 321.393084 0.000000 350518.777815 350840.170900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023548 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188755 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188726 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001594 :DIS : CHARGE DISTANCE ( 0.0006251 for atom 1 spin 1) 0.0002753 :BIG check (qbig,qrms,qtot) 0.208D-03 0.253D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74072 DISTAN 0.976D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.377D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.159D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.288D+01 :INFO : Block 5 0.136D+01 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.8046 Expected 0.3235 Next 0.2462 All 0.8400 :INFO : Bounds 0.135D+00 0.200D+00 0.406D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 2.914 RED 0.805 PRED 0.323 NEXT 0.246 :INFO : DMIXM and Projections 0.135D+00 0.246D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.415D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.138D-02 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026967 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188994 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.847 0.000 0.000 43.847 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 43.847 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 43.847000000 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 -------- --------- :ITE270:270. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.45734 *10**21 V / m**2 V20 TOT/SRF= 1.26209 -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 -0.72867 0.00000 0.00000 -0.72867 0.00000 0.00000 0.00000 -0.72867 0.00000 0.00000 -0.72867 0.00000 0.00000 0.00000 1.45734 0.00000 0.00000 1.45734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.52577 *10**21 V / m**2 V20 TOT/SRF= -0.45533 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26289 0.00000 0.00000 0.26289 0.00000 0.00000 0.00000 0.26289 0.00000 0.00000 0.26289 0.00000 0.00000 0.00000 -0.52577 0.00000 0.00000 -0.52577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66557E+00 :EFG003: EFG = 1.22733 *10**21 V / m**2 V20 TOT/SRF= 1.06290 -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 -0.61366 0.00000 0.00000 -0.61366 0.00000 0.00000 0.00000 -0.61366 0.00000 0.00000 -0.61366 0.00000 0.00000 0.00000 1.22733 0.00000 0.00000 1.22733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10365E+00 :EFG004: EFG = 0.97868 *10**21 V / m**2 V20 TOT/SRF= 0.84756 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48934 0.00000 0.00000 -0.48934 0.00000 0.00000 0.00000 -0.48934 0.00000 0.00000 -0.48934 0.00000 0.00000 0.00000 0.97868 0.00000 0.00000 0.97868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.507 0.000 0.000 443.507 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.203 0.000 0.000 918.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4657653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839723E-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 0.4127065E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127065E-02 :DEN : DENSITY INTEGRALS = -15949.629832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20938 -0.39493 -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 0.35847 1.00364 -0.64516 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170206 -3.3170206 -3.3119146 -3.3119146 -3.3023029 :EIG00006: -3.3011540 -1.6920621 -1.6746175 -0.7684865 -0.6609278 :EIG00011: -0.5037773 -0.5037773 -0.4789394 -0.4687480 -0.4687480 :EIG00016: -0.3802202 -0.2201663 -0.1127304 0.2688652 0.3089462 :EIG00021: 0.3140141 0.3301014 0.3301014 0.3445375 0.3445375 :EIG00026: 0.3574813 0.4023002 0.4070021 0.4070021 0.4516761 :EIG00031: 0.4516761 0.5190166 0.5519187 0.5821283 0.5867488 :EIG00036: 0.5867488 0.6065629 0.7365414 0.7878532 0.8012001 :EIG00041: 0.8012001 0.8121378 0.8759095 0.8795260 0.8887032 :EIG00046: 0.8887032 0.8983044 0.8983044 0.9000605 0.9017554 :EIG00051: 0.9101314 0.9101314 0.9148213 0.9188590 0.9234279 :EIG00056: 0.9234279 0.9544655 0.9732707 0.9995401 1.0321994 :EIG00061: 1.0551495 1.0894395 1.1238085 1.1238085 1.1243451 :EIG00066: 1.1297981 1.1297981 1.2247589 1.2978103 1.2978103 :EIG00071: 1.3100839 1.3894827 1.4506659 1.4506659 1.4804831 :EIG00076: 1.5034452 1.5181890 1.5726687 1.6782827 1.6782827 :EIG00081: 1.7023541 1.7505375 1.7505375 1.9064735 1.9473843 :EIG00086: 1.9473843 1.9628302 1.9911184 1.9911184 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383822 0.449675 2.00000000 :BAN00029: 29 0.402324 0.452506 2.00000000 :BAN00030: 30 0.424959 0.463685 2.00000000 :BAN00031: 31 0.451676 0.479551 2.00000000 :BAN00032: 32 0.466123 0.524982 2.00000000 :BAN00033: 33 0.492416 0.551919 2.00000000 :BAN00034: 34 0.494774 0.587150 1.99765757 :BAN00035: 35 0.522958 0.587150 1.99496155 :BAN00036: 36 0.531918 0.600242 1.77850278 :BAN00037: 37 0.551582 0.708619 0.12190471 :BAN00038: 38 0.553248 0.738221 0.10697339 :BAN00039: 39 0.629258 0.789101 0.00000000 :BAN00040: 40 0.629679 0.801200 0.00000000 :BAN00041: 41 0.792131 0.876276 0.00000000 :BAN00042: 42 0.812138 0.877574 0.00000000 :BAN00043: 43 0.856374 0.883609 0.00000000 Energy to separate low and high energystates: 0.16571 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08487 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1172 0.0246 2.0955 4.2791 0.0000 1.2560 1.3150 1.0685 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0273 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.577594 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0995 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3371 0.0014 -1.4329 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6655 0.4115 0.0981 0.4999 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.421462 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418817 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305035 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446172 :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 0.3808 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3604 0.3459 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.986290 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382942398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212153942 Ry :2S 001: 2S -59.139465991 Ry :2PP001: 2P* -50.841465312 Ry :2P 001: 2P -49.924059026 Ry :3S 001: 3S -5.803697326 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.509 0.000 0.000 -399.509 :1S 002: 1S -152.082848997 Ry :2S 002: 2S -11.711552357 Ry :2PP002: 2P* -8.116965480 Ry :2P 002: 2P -8.049647780 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508462009 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 -2844.632520904 Ry :2S 004: 2S -451.616711075 Ry :2PP004: 2P* -425.831013313 Ry :2P 004: 2P -395.465662607 Ry :3S 004: 3S -95.621613503 Ry :3PP004: 3P* -84.755650876 Ry :3P 004: 3P -78.837169541 Ry :3DD004: 3D* -59.815321152 Ry :3D 004: 3D -58.549163754 Ry :4S 004: 4S -18.327753940 Ry :4PP004: 4P* -14.330965174 Ry :4P 004: 4P -13.073227903 Ry :4DD004: 4D* -6.524887727 Ry :4D 004: 4D -6.306785006 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175049 0.000000 14883.139376 14889.314425 :RTO002: 2 12.234320 0.000000 2355.954914 2368.189234 :RTO003: 3 15.205351 0.000000 304.047013 319.252364 :RTO004: 4 321.394430 0.000000 350518.777850 350840.172280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188173 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026967 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188994 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000659 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000993 :DIS : CHARGE DISTANCE ( 0.0004583 for atom 1 spin 1) 0.0002297 :BIG check (qbig,qrms,qtot) 0.153D-03 0.197D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73993 DISTAN 0.705D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.159D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.263D+01 :INFO : Block 5 0.134D+01 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.7529 Expected 0.2462 Next 0.1608 All 0.7772 :INFO : Bounds 0.174D+00 0.200D+00 0.622D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 2.886 RED 0.753 PRED 0.246 NEXT 0.161 :INFO : DMIXM and Projections 0.174D+00 0.161D+00 :DIRP : |BROYD|= 0.626D-03 |PRATT|= 0.382D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.138D-02 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188885 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.998 0.000 0.000 43.998 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 43.998 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 43.998000000 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 -------- --------- :ITE271:271. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51683E+00 :EFG001: EFG = 1.45081 *10**21 V / m**2 V20 TOT/SRF= 1.25644 -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 -0.72540 0.00000 0.00000 -0.72540 0.00000 0.00000 0.00000 -0.72540 0.00000 0.00000 -0.72540 0.00000 0.00000 0.00000 1.45081 0.00000 0.00000 1.45081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33822E+00 :EFG002: EFG = -0.52110 *10**21 V / m**2 V20 TOT/SRF= -0.45129 -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 0.26055 0.00000 0.00000 0.26055 0.00000 0.00000 0.00000 0.26055 0.00000 0.00000 0.26055 0.00000 0.00000 0.00000 -0.52110 0.00000 0.00000 -0.52110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66555E+00 :EFG003: EFG = 1.22740 *10**21 V / m**2 V20 TOT/SRF= 1.06296 -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 -0.61370 0.00000 0.00000 -0.61370 0.00000 0.00000 0.00000 -0.61370 0.00000 0.00000 -0.61370 0.00000 0.00000 0.00000 1.22740 0.00000 0.00000 1.22740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10363E+00 :EFG004: EFG = 0.98744 *10**21 V / m**2 V20 TOT/SRF= 0.85515 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49372 0.00000 0.00000 -0.49372 0.00000 0.00000 0.00000 -0.49372 0.00000 0.00000 -0.49372 0.00000 0.00000 0.00000 0.98744 0.00000 0.00000 0.98744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.057 0.000 0.000 444.057 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 918.356 0.000 0.000 918.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749295E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126987E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126987E-02 :DEN : DENSITY INTEGRALS = -15949.625052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22446 -0.84268 v5,v5c,v5x -1.20939 -0.39492 -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 0.35847 1.00364 -0.64516 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170070 -3.3170070 -3.3119009 -3.3119009 -3.3022779 :EIG00006: -3.3011289 -1.6920914 -1.6746468 -0.7685130 -0.6609562 :EIG00011: -0.5038019 -0.5038019 -0.4789641 -0.4687725 -0.4687725 :EIG00016: -0.3802433 -0.2201682 -0.1127220 0.2688561 0.3089583 :EIG00021: 0.3139914 0.3300795 0.3300795 0.3445494 0.3445494 :EIG00026: 0.3574739 0.4023051 0.4070078 0.4070078 0.4516507 :EIG00031: 0.4516507 0.5190364 0.5519286 0.5821479 0.5867608 :EIG00036: 0.5867608 0.6065732 0.7365408 0.7878507 0.8012146 :EIG00041: 0.8012146 0.8121228 0.8759095 0.8794857 0.8886647 :EIG00046: 0.8886647 0.8982674 0.8982674 0.9000238 0.9017263 :EIG00051: 0.9100910 0.9100910 0.9148104 0.9188228 0.9233871 :EIG00056: 0.9233871 0.9544519 0.9732395 0.9995257 1.0321786 :EIG00061: 1.0551324 1.0894335 1.1238028 1.1238028 1.1243416 :EIG00066: 1.1297826 1.1297826 1.2247495 1.2978048 1.2978048 :EIG00071: 1.3100748 1.3894757 1.4506606 1.4506606 1.4804884 :EIG00076: 1.5034510 1.5181962 1.5726600 1.6782801 1.6782801 :EIG00081: 1.7023448 1.7505285 1.7505285 1.9064740 1.9473842 :EIG00086: 1.9473842 1.9628236 1.9911145 1.9911145 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383807 0.449673 2.00000000 :BAN00029: 29 0.402329 0.452487 2.00000000 :BAN00030: 30 0.424954 0.463660 2.00000000 :BAN00031: 31 0.451651 0.479560 2.00000000 :BAN00032: 32 0.466136 0.525002 2.00000000 :BAN00033: 33 0.492430 0.551929 2.00000000 :BAN00034: 34 0.494786 0.587161 1.99766615 :BAN00035: 35 0.522971 0.587161 1.99498510 :BAN00036: 36 0.531934 0.600259 1.77840941 :BAN00037: 37 0.551592 0.708630 0.12193502 :BAN00038: 38 0.553259 0.738221 0.10700432 :BAN00039: 39 0.629271 0.789108 0.00000000 :BAN00040: 40 0.629692 0.801215 0.00000000 :BAN00041: 41 0.792143 0.876238 0.00000000 :BAN00042: 42 0.812123 0.877542 0.00000000 :BAN00043: 43 0.856351 0.883579 0.00000000 Energy to separate low and high energystates: 0.16571 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08489 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1171 0.0246 2.0955 4.2791 0.0000 1.2560 1.3150 1.0685 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0272 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.581377 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0995 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6655 0.4115 0.0981 0.5000 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.421238 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3689 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304806 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446215 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3604 0.3458 0.1565 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.988023 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383266115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212158001 Ry :2S 001: 2S -59.139457159 Ry :2PP001: 2P* -50.841458237 Ry :2P 001: 2P -49.924051794 Ry :3S 001: 3S -5.803679123 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 -152.082823149 Ry :2S 002: 2S -11.711532940 Ry :2PP002: 2P* -8.116945748 Ry :2P 002: 2P -8.049628067 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508504089 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 -2844.632572872 Ry :2S 004: 2S -451.616764164 Ry :2PP004: 2P* -425.831066053 Ry :2P 004: 2P -395.465715462 Ry :3S 004: 3S -95.621669422 Ry :3PP004: 3P* -84.755706692 Ry :3P 004: 3P -78.837225403 Ry :3DD004: 3D* -59.815376719 Ry :3D 004: 3D -58.549219355 Ry :4S 004: 4S -18.327805782 Ry :4PP004: 4P* -14.331016533 Ry :4P 004: 4P -13.073278704 Ry :4DD004: 4D* -6.524937020 Ry :4D 004: 4D -6.306834081 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175037 0.000000 14883.140220 14889.315258 :RTO002: 2 12.234238 0.000000 2355.954819 2368.189057 :RTO003: 3 15.205416 0.000000 304.047020 319.252435 :RTO004: 4 321.395771 0.000000 350518.777729 350840.173500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023846 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188885 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000291 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0003616 for atom 1 spin 1) 0.0001907 :BIG check (qbig,qrms,qtot) 0.121D-03 0.172D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73978 DISTAN 0.560D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.249D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.160D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.281D+01 :INFO : Block 5 0.149D+01 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.8194 Expected 0.1608 Next 0.4776 All 0.8404 :INFO : Bounds 0.200D+00 0.200D+00 0.209D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.926 RED 0.819 PRED 0.161 NEXT 0.478 :INFO : DMIXM and Projections 0.200D+00 0.478D+00 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.354D-03 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.468D-02 |PRATT|= 0.133D-02 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188967 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.137 0.000 0.000 44.137 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 44.137 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 44.137000000 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 -------- --------- :ITE272:272. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51688E+00 :EFG001: EFG = 1.43585 *10**21 V / m**2 V20 TOT/SRF= 1.24348 -0.07493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71792 0.00000 0.00000 -0.71792 0.00000 0.00000 0.00000 -0.71792 0.00000 0.00000 -0.71792 0.00000 0.00000 0.00000 1.43585 0.00000 0.00000 1.43585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.51033 *10**21 V / m**2 V20 TOT/SRF= -0.44196 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25516 0.00000 0.00000 0.25516 0.00000 0.00000 0.00000 0.25516 0.00000 0.00000 0.25516 0.00000 0.00000 0.00000 -0.51033 0.00000 0.00000 -0.51033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22705 *10**21 V / m**2 V20 TOT/SRF= 1.06265 -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 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 1.22705 0.00000 0.00000 1.22705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00131 *10**21 V / m**2 V20 TOT/SRF= 0.86716 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50066 0.00000 0.00000 -0.50066 0.00000 0.00000 0.00000 -0.50066 0.00000 0.00000 -0.50066 0.00000 0.00000 0.00000 1.00131 0.00000 0.00000 1.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.839 0.000 0.000 443.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4634198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126865E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126865E-02 :DEN : DENSITY INTEGRALS = -15949.625519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39482 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84267 v5,v5c,v5x -1.20936 -0.39482 -0.81454 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00362 -0.64516 v5,v5c,v5x 0.35846 1.00362 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169552 -3.3169552 -3.3118490 -3.3118490 -3.3022084 :EIG00006: -3.3010594 -1.6921165 -1.6746716 -0.7685403 -0.6609849 :EIG00011: -0.5038270 -0.5038270 -0.4789876 -0.4687969 -0.4687969 :EIG00016: -0.3802647 -0.2201691 -0.1127265 0.2688469 0.3089680 :EIG00021: 0.3139651 0.3300558 0.3300558 0.3445785 0.3445785 :EIG00026: 0.3574744 0.4023467 0.4070223 0.4070223 0.4516267 :EIG00031: 0.4516267 0.5190950 0.5519774 0.5821844 0.5868030 :EIG00036: 0.5868030 0.6066235 0.7365295 0.7878601 0.8012308 :EIG00041: 0.8012308 0.8121167 0.8759311 0.8794616 0.8886430 :EIG00046: 0.8886430 0.8982476 0.8982476 0.9000040 0.9017070 :EIG00051: 0.9100704 0.9100704 0.9148038 0.9188001 0.9233660 :EIG00056: 0.9233660 0.9544300 0.9732304 0.9995051 1.0321726 :EIG00061: 1.0551088 1.0894386 1.1237946 1.1237946 1.1243237 :EIG00066: 1.1297725 1.1297725 1.2247341 1.2977943 1.2977943 :EIG00071: 1.3100702 1.3894696 1.4506503 1.4506503 1.4804974 :EIG00076: 1.5034520 1.5181905 1.5726370 1.6782866 1.6782866 :EIG00081: 1.7023470 1.7505098 1.7505098 1.9064824 1.9473720 :EIG00086: 1.9473720 1.9628201 1.9911153 1.9911153 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383798 0.449694 2.00000000 :BAN00029: 29 0.402370 0.452473 2.00000000 :BAN00030: 30 0.424970 0.463639 2.00000000 :BAN00031: 31 0.451627 0.479605 2.00000000 :BAN00032: 32 0.466181 0.525062 2.00000000 :BAN00033: 33 0.492452 0.551977 2.00000000 :BAN00034: 34 0.494835 0.587202 1.99764949 :BAN00035: 35 0.523020 0.587202 1.99494340 :BAN00036: 36 0.531973 0.600288 1.77838750 :BAN00037: 37 0.551621 0.708647 0.12196893 :BAN00038: 38 0.553292 0.738213 0.10705067 :BAN00039: 39 0.629322 0.789120 0.00000000 :BAN00040: 40 0.629743 0.801231 0.00000000 :BAN00041: 41 0.792157 0.876216 0.00000000 :BAN00042: 42 0.812117 0.877521 0.00000000 :BAN00043: 43 0.856344 0.883564 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1167 0.0246 2.0955 4.2791 0.0000 1.2558 1.3150 1.0685 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: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2536 0.3998 0.3155 0.4114 6.0268 0.5062 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.588295 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6832 0.0995 0.0103 0.5624 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6657 0.4115 0.0981 0.5000 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.422091 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3114 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304610 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446264 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3604 0.3459 0.1565 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.989165 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382632809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.807132822 = 26.1596986727 sum_i Sigma_oo(i)*n(i)/2= 81.7842977465 *n/2= 81.7901131455 :EORB -0.585487359858 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212152572 Ry :2S 001: 2S -59.139430564 Ry :2PP001: 2P* -50.841434807 Ry :2P 001: 2P -49.924028077 Ry :3S 001: 3S -5.803621315 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.679 0.000 0.000 -399.679 :1S 002: 1S -152.082874916 Ry :2S 002: 2S -11.711573884 Ry :2PP002: 2P* -8.116988043 Ry :2P 002: 2P -8.049670301 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508523143 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 -2844.632541165 Ry :2S 004: 2S -451.616740368 Ry :2PP004: 2P* -425.831040420 Ry :2P 004: 2P -395.465690473 Ry :3S 004: 3S -95.621663031 Ry :3PP004: 3P* -84.755699434 Ry :3P 004: 3P -78.837219063 Ry :3DD004: 3D* -59.815367890 Ry :3D 004: 3D -58.549210847 Ry :4S 004: 4S -18.327819277 Ry :4PP004: 4P* -14.331030603 Ry :4P 004: 4P -13.073293690 Ry :4DD004: 4D* -6.524953404 Ry :4D 004: 4D -6.306850736 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174738 0.000000 14883.142046 14889.316784 :RTO002: 2 12.234502 0.000000 2355.954831 2368.189333 :RTO003: 3 15.205407 0.000000 304.046998 319.252406 :RTO004: 4 321.395957 0.000000 350518.774137 350840.170094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188885 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188967 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0001108 for atom 2 spin 1) 0.0000697 :BIG check (qbig,qrms,qtot) 0.369D-04 0.554D-04 0.697D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.244D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.866D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.161D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.265D+01 :INFO : Block 5 0.149D+01 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.3943 Expected 0.4776 Next 0.5372 All 0.3547 :INFO : Bounds 0.400D+00 0.200D+00 0.186D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 2.925 RED 0.394 PRED 0.478 NEXT 0.537 :INFO : DMIXM and Projections 0.186D+00 0.537D+00 :DIRP : |BROYD|= 0.611D-03 |PRATT|= 0.143D-03 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.439D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188871 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.160 0.000 0.000 44.160 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.639 0.000 0.000 127.639 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.160 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.639000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45387 *10**21 V / m**2 V20 TOT/SRF= 1.25909 -0.07493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72694 0.00000 0.00000 -0.72694 0.00000 0.00000 0.00000 -0.72694 0.00000 0.00000 -0.72694 0.00000 0.00000 0.00000 1.45387 0.00000 0.00000 1.45387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51198 *10**21 V / m**2 V20 TOT/SRF= -0.44339 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 0.25599 0.00000 0.00000 0.25599 0.00000 0.00000 0.00000 -0.51198 0.00000 0.00000 -0.51198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66553E+00 :EFG003: EFG = 1.22748 *10**21 V / m**2 V20 TOT/SRF= 1.06303 -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 -0.61374 0.00000 0.00000 -0.61374 0.00000 0.00000 0.00000 -0.61374 0.00000 0.00000 -0.61374 0.00000 0.00000 0.00000 1.22748 0.00000 0.00000 1.22748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10362E+00 :EFG004: EFG = 0.99862 *10**21 V / m**2 V20 TOT/SRF= 0.86483 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49931 0.00000 0.00000 -0.49931 0.00000 0.00000 0.00000 -0.49931 0.00000 0.00000 -0.49931 0.00000 0.00000 0.00000 0.99862 0.00000 0.00000 0.99862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.768 0.000 0.000 443.768 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 918.571 0.000 0.000 918.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749380E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126889E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126889E-02 :DEN : DENSITY INTEGRALS = -15949.625167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20935 -0.39481 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169607 -3.3169607 -3.3118546 -3.3118546 -3.3022366 :EIG00006: -3.3010877 -1.6921037 -1.6746588 -0.7685271 -0.6609713 :EIG00011: -0.5038152 -0.5038152 -0.4789748 -0.4687850 -0.4687850 :EIG00016: -0.3802522 -0.2201631 -0.1127247 0.2688564 0.3089683 :EIG00021: 0.3139779 0.3300680 0.3300680 0.3445773 0.3445773 :EIG00026: 0.3574838 0.4023513 0.4070248 0.4070248 0.4516390 :EIG00031: 0.4516390 0.5190856 0.5519803 0.5821776 0.5867974 :EIG00036: 0.5867974 0.6066232 0.7365377 0.7878658 0.8012259 :EIG00041: 0.8012259 0.8121286 0.8759344 0.8794755 0.8886563 :EIG00046: 0.8886563 0.8982618 0.8982618 0.9000181 0.9017195 :EIG00051: 0.9100849 0.9100849 0.9148132 0.9188135 0.9233794 :EIG00056: 0.9233794 0.9544403 0.9732427 0.9995152 1.0321844 :EIG00061: 1.0551194 1.0894486 1.1238051 1.1238051 1.1243310 :EIG00066: 1.1297848 1.1297848 1.2247395 1.2978033 1.2978033 :EIG00071: 1.3100808 1.3894783 1.4506595 1.4506595 1.4805017 :EIG00076: 1.5034589 1.5181937 1.5726469 1.6782975 1.6782975 :EIG00081: 1.7023555 1.7505190 1.7505190 1.9064924 1.9473780 :EIG00086: 1.9473780 1.9628291 1.9911270 1.9911270 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383806 0.449698 2.00000000 :BAN00029: 29 0.402375 0.452484 2.00000000 :BAN00030: 30 0.424976 0.463652 2.00000000 :BAN00031: 31 0.451639 0.479604 2.00000000 :BAN00032: 32 0.466177 0.525052 2.00000000 :BAN00033: 33 0.492449 0.551980 2.00000000 :BAN00034: 34 0.494832 0.587197 1.99764970 :BAN00035: 35 0.523016 0.587197 1.99494492 :BAN00036: 36 0.531966 0.600283 1.77845571 :BAN00037: 37 0.551626 0.708647 0.12193495 :BAN00038: 38 0.553294 0.738220 0.10701470 :BAN00039: 39 0.629317 0.789119 0.00000000 :BAN00040: 40 0.629738 0.801226 0.00000000 :BAN00041: 41 0.792153 0.876230 0.00000000 :BAN00042: 42 0.812129 0.877533 0.00000000 :BAN00043: 43 0.856355 0.883576 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1172 0.0246 2.0954 4.2791 0.0000 1.2592 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0273 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.317815 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5624 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6649 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447734 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3687 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303358 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446184 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976416 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386301184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212227177 Ry :2S 001: 2S -59.139489360 Ry :2PP001: 2P* -50.841496128 Ry :2P 001: 2P -49.924089162 Ry :3S 001: 3S -5.803636481 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.657 0.000 0.000 -399.657 :1S 002: 1S -152.082905530 Ry :2S 002: 2S -11.711595497 Ry :2PP002: 2P* -8.117010231 Ry :2P 002: 2P -8.049692456 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508498261 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.876 0.000 0.000 -790.876 :1S 004: 1S -2844.632531386 Ry :2S 004: 2S -451.616731256 Ry :2PP004: 2P* -425.831031299 Ry :2P 004: 2P -395.465681362 Ry :3S 004: 3S -95.621652392 Ry :3PP004: 3P* -84.755688873 Ry :3P 004: 3P -78.837208396 Ry :3DD004: 3D* -59.815357558 Ry :3D 004: 3D -58.549200480 Ry :4S 004: 4S -18.327805420 Ry :4PP004: 4P* -14.331016668 Ry :4P 004: 4P -13.073279621 Ry :4DD004: 4D* -6.524939264 Ry :4D 004: 4D -6.306836568 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172708 0.000000 14883.141481 14889.314190 :RTO002: 2 12.233649 0.000000 2355.955007 2368.188655 :RTO003: 3 15.205362 0.000000 304.046988 319.252350 :RTO004: 4 321.394989 0.000000 350518.774033 350840.169022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188538 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433805 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188871 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000289 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0010156 for atom 1 spin 1) 0.0004286 :BIG check (qbig,qrms,qtot) 0.339D-03 0.421D-03 0.429D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.644D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.163D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.264D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 6.2110 Expected 0.5372 Next 0.0977 All 7.1897 :INFO : Bounds 0.931D-01 0.200D+00 0.102D+01 0.931D-01 :DIRM : MEMORY 8/8 RESCALE 2.966 RED 6.211 PRED 0.537 NEXT 0.098 :INFO : DMIXM and Projections 0.931D-01 0.977D-01 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.339D-03 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.868D-03 |PRATT|= 0.158D-02 ANGLE= 71.2 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.111 0.000 0.000 44.111 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.695 0.000 0.000 127.695 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.111 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.695 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.695000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.44980 *10**21 V / m**2 V20 TOT/SRF= 1.25556 -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 -0.72490 0.00000 0.00000 -0.72490 0.00000 0.00000 0.00000 -0.72490 0.00000 0.00000 -0.72490 0.00000 0.00000 0.00000 1.44980 0.00000 0.00000 1.44980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51471 *10**21 V / m**2 V20 TOT/SRF= -0.44575 -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 0.25735 0.00000 0.00000 0.25735 0.00000 0.00000 0.00000 0.25735 0.00000 0.00000 0.25735 0.00000 0.00000 0.00000 -0.51471 0.00000 0.00000 -0.51471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22737 *10**21 V / m**2 V20 TOT/SRF= 1.06293 -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 -0.61368 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 1.22737 0.00000 0.00000 1.22737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 0.99400 *10**21 V / m**2 V20 TOT/SRF= 0.86083 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49700 0.00000 0.00000 -0.49700 0.00000 0.00000 0.00000 -0.49700 0.00000 0.00000 -0.49700 0.00000 0.00000 0.00000 0.99400 0.00000 0.00000 0.99400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.843 0.000 0.000 443.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.977 0.000 0.000 918.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749316E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749316E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126941E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126941E-02 :DEN : DENSITY INTEGRALS = -15949.625421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22442 -0.84268 v5,v5c,v5x -1.20935 -0.39481 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169548 -3.3169548 -3.3118487 -3.3118487 -3.3022125 :EIG00006: -3.3010635 -1.6921079 -1.6746627 -0.7685366 -0.6609836 :EIG00011: -0.5038200 -0.5038200 -0.4789783 -0.4687894 -0.4687894 :EIG00016: -0.3802571 -0.2201584 -0.1127193 0.2688535 0.3089766 :EIG00021: 0.3139678 0.3300593 0.3300593 0.3445854 0.3445854 :EIG00026: 0.3574817 0.4023558 0.4070305 0.4070305 0.4516288 :EIG00031: 0.4516288 0.5191007 0.5519830 0.5821896 0.5868091 :EIG00036: 0.5868091 0.6066271 0.7365386 0.7878680 0.8012341 :EIG00041: 0.8012341 0.8121273 0.8759379 0.8794707 0.8886526 :EIG00046: 0.8886526 0.8982587 0.8982587 0.9000147 0.9017173 :EIG00051: 0.9100817 0.9100817 0.9148151 0.9188102 0.9233757 :EIG00056: 0.9233757 0.9544362 0.9732413 0.9995123 1.0321836 :EIG00061: 1.0551152 1.0894484 1.1238052 1.1238052 1.1243304 :EIG00066: 1.1297824 1.1297824 1.2247408 1.2978022 1.2978022 :EIG00071: 1.3100785 1.3894797 1.4506600 1.4506600 1.4805061 :EIG00076: 1.5034624 1.5181984 1.5726467 1.6782986 1.6782986 :EIG00081: 1.7023598 1.7505166 1.7505166 1.9064938 1.9473783 :EIG00086: 1.9473783 1.9628303 1.9911281 1.9911281 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383802 0.449704 2.00000000 :BAN00029: 29 0.402379 0.452478 2.00000000 :BAN00030: 30 0.424977 0.463642 2.00000000 :BAN00031: 31 0.451629 0.479612 2.00000000 :BAN00032: 32 0.466188 0.525067 2.00000000 :BAN00033: 33 0.492457 0.551983 2.00000000 :BAN00034: 34 0.494841 0.587208 1.99764842 :BAN00035: 35 0.523025 0.587208 1.99493989 :BAN00036: 36 0.531977 0.600293 1.77840929 :BAN00037: 37 0.551629 0.708653 0.12196072 :BAN00038: 38 0.553299 0.738221 0.10704167 :BAN00039: 39 0.629325 0.789125 0.00000000 :BAN00040: 40 0.629746 0.801234 0.00000000 :BAN00041: 41 0.792161 0.876226 0.00000000 :BAN00042: 42 0.812127 0.877531 0.00000000 :BAN00043: 43 0.856353 0.883574 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2591 1.3114 1.0672 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.323327 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5624 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6649 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447448 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303390 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.975929 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386176795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212193804 Ry :2S 001: 2S -59.139463573 Ry :2PP001: 2P* -50.841469213 Ry :2P 001: 2P -49.924062350 Ry :3S 001: 3S -5.803624114 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.747 0.000 0.000 -399.747 :1S 002: 1S -152.082890766 Ry :2S 002: 2S -11.711584231 Ry :2PP002: 2P* -8.116998604 Ry :2P 002: 2P -8.049680846 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508517738 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 -2844.632544271 Ry :2S 004: 2S -451.616742129 Ry :2PP004: 2P* -425.831042630 Ry :2P 004: 2P -395.465692533 Ry :3S 004: 3S -95.621659335 Ry :3PP004: 3P* -84.755696004 Ry :3P 004: 3P -78.837215343 Ry :3DD004: 3D* -59.815365024 Ry :3D 004: 3D -58.549207878 Ry :4S 004: 4S -18.327809400 Ry :4PP004: 4P* -14.331020616 Ry :4P 004: 4P -13.073283486 Ry :4DD004: 4D* -6.524943068 Ry :4D 004: 4D -6.306840353 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172683 0.000000 14883.141020 14889.313704 :RTO002: 2 12.233597 0.000000 2355.954983 2368.188580 :RTO003: 3 15.205393 0.000000 304.046997 319.252391 :RTO004: 4 321.394910 0.000000 350518.774903 350840.169813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188801 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0010426 for atom 1 spin 1) 0.0004278 :BIG check (qbig,qrms,qtot) 0.348D-03 0.429D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74020 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.637D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.166D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.273D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.9817 Expected 0.0977 Next 0.0519 All 0.9877 :INFO : Bounds 0.942D-01 0.200D+00 0.193D+01 0.942D-01 :DIRM : MEMORY 8/8 RESCALE 3.045 RED 0.982 PRED 0.098 NEXT 0.052 :INFO : DMIXM and Projections 0.942D-01 0.519D-01 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.344D-03 ANGLE= 96.1 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.158D-02 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188847 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.096 0.000 0.000 44.096 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.720 0.000 0.000 127.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.096 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.720000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45418 *10**21 V / m**2 V20 TOT/SRF= 1.25935 -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 -0.72709 0.00000 0.00000 -0.72709 0.00000 0.00000 0.00000 -0.72709 0.00000 0.00000 -0.72709 0.00000 0.00000 0.00000 1.45418 0.00000 0.00000 1.45418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51111 *10**21 V / m**2 V20 TOT/SRF= -0.44264 -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 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 0.25556 0.00000 0.00000 0.25556 0.00000 0.00000 0.00000 -0.51111 0.00000 0.00000 -0.51111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22742 *10**21 V / m**2 V20 TOT/SRF= 1.06298 -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 -0.61371 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 1.22742 0.00000 0.00000 1.22742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00026 *10**21 V / m**2 V20 TOT/SRF= 0.86625 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50013 0.00000 0.00000 -0.50013 0.00000 0.00000 0.00000 -0.50013 0.00000 0.00000 -0.50013 0.00000 0.00000 0.00000 1.00026 0.00000 0.00000 1.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.882 0.000 0.000 443.882 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 918.316 0.000 0.000 918.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126869E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126869E-02 :DEN : DENSITY INTEGRALS = -15949.625556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20935 -0.39480 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169448 -3.3169448 -3.3118387 -3.3118387 -3.3022246 :EIG00006: -3.3010757 -1.6921094 -1.6746644 -0.7685336 -0.6609781 :EIG00011: -0.5038205 -0.5038205 -0.4789798 -0.4687903 -0.4687903 :EIG00016: -0.3802566 -0.2201618 -0.1127222 0.2688558 0.3089727 :EIG00021: 0.3139720 0.3300628 0.3300628 0.3445841 0.3445841 :EIG00026: 0.3574852 0.4023631 0.4070291 0.4070291 0.4516334 :EIG00031: 0.4516334 0.5190955 0.5519949 0.5821855 0.5868068 :EIG00036: 0.5868068 0.6066381 0.7365378 0.7878663 0.8012322 :EIG00041: 0.8012322 0.8121260 0.8759418 0.8794696 0.8886508 :EIG00046: 0.8886508 0.8982563 0.8982563 0.9000127 0.9017153 :EIG00051: 0.9100792 0.9100792 0.9148119 0.9188083 0.9233739 :EIG00056: 0.9233739 0.9544364 0.9732395 0.9995121 1.0321821 :EIG00061: 1.0551153 1.0894488 1.1238048 1.1238048 1.1243295 :EIG00066: 1.1297824 1.1297824 1.2247376 1.2978025 1.2978025 :EIG00071: 1.3100792 1.3894777 1.4506589 1.4506589 1.4805062 :EIG00076: 1.5034607 1.5181957 1.5726446 1.6782990 1.6782990 :EIG00081: 1.7023557 1.7505170 1.7505170 1.9064935 1.9473777 :EIG00086: 1.9473777 1.9628285 1.9911271 1.9911271 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383805 0.449702 2.00000000 :BAN00029: 29 0.402387 0.452481 2.00000000 :BAN00030: 30 0.424982 0.463647 2.00000000 :BAN00031: 31 0.451633 0.479616 2.00000000 :BAN00032: 32 0.466187 0.525062 2.00000000 :BAN00033: 33 0.492456 0.551995 2.00000000 :BAN00034: 34 0.494843 0.587206 1.99764673 :BAN00035: 35 0.523028 0.587206 1.99493829 :BAN00036: 36 0.531976 0.600289 1.77846094 :BAN00037: 37 0.551635 0.708653 0.12193616 :BAN00038: 38 0.553304 0.738221 0.10701788 :BAN00039: 39 0.629330 0.789124 0.00000000 :BAN00040: 40 0.629750 0.801232 0.00000000 :BAN00041: 41 0.792159 0.876225 0.00000000 :BAN00042: 42 0.812126 0.877529 0.00000000 :BAN00043: 43 0.856352 0.883572 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2592 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.317209 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6650 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447846 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303321 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446196 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976393 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386106061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212207863 Ry :2S 001: 2S -59.139471186 Ry :2PP001: 2P* -50.841477792 Ry :2P 001: 2P -49.924070842 Ry :3S 001: 3S -5.803621464 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.765 0.000 0.000 -399.765 :1S 002: 1S -152.082899279 Ry :2S 002: 2S -11.711593320 Ry :2PP002: 2P* -8.117007761 Ry :2P 002: 2P -8.049689998 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508506189 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.628 0.000 0.000 -790.628 :1S 004: 1S -2844.632530018 Ry :2S 004: 2S -451.616730960 Ry :2PP004: 2P* -425.831030747 Ry :2P 004: 2P -395.465680899 Ry :3S 004: 3S -95.621654622 Ry :3PP004: 3P* -84.755690977 Ry :3P 004: 3P -78.837210633 Ry :3DD004: 3D* -59.815359428 Ry :3D 004: 3D -58.549202397 Ry :4S 004: 4S -18.327810479 Ry :4PP004: 4P* -14.331021796 Ry :4P 004: 4P -13.073284866 Ry :4DD004: 4D* -6.524944656 Ry :4D 004: 4D -6.306841993 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172687 0.000000 14883.141492 14889.314179 :RTO002: 2 12.233656 0.000000 2355.954968 2368.188623 :RTO003: 3 15.205372 0.000000 304.046987 319.252360 :RTO004: 4 321.395116 0.000000 350518.773560 350840.168677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019312 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188654 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005995 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0010520 for atom 1 spin 1) 0.0004276 :BIG check (qbig,qrms,qtot) 0.351D-03 0.428D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.659D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.171D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 1.0259 Expected 0.0519 Next 0.0506 All 1.0337 :INFO : Bounds 0.912D-01 0.200D+00 0.198D+01 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 3.158 RED 1.026 PRED 0.052 NEXT 0.051 :INFO : DMIXM and Projections 0.912D-01 0.506D-01 :DIRP : |BROYD|= 0.999D-05 |PRATT|= 0.351D-03 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.159D-02 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188846 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.117 0.000 0.000 44.117 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.688 0.000 0.000 127.688 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.117 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.688 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.117000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.688000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45381 *10**21 V / m**2 V20 TOT/SRF= 1.25904 -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 -0.72691 0.00000 0.00000 -0.72691 0.00000 0.00000 0.00000 -0.72691 0.00000 0.00000 -0.72691 0.00000 0.00000 0.00000 1.45381 0.00000 0.00000 1.45381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51115 *10**21 V / m**2 V20 TOT/SRF= -0.44267 -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 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 0.25558 0.00000 0.00000 0.25558 0.00000 0.00000 0.00000 -0.51115 0.00000 0.00000 -0.51115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22742 *10**21 V / m**2 V20 TOT/SRF= 1.06298 -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 -0.61371 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 1.22742 0.00000 0.00000 1.22742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00023 *10**21 V / m**2 V20 TOT/SRF= 0.86623 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 1.00023 0.00000 0.00000 1.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.897 0.000 0.000 443.897 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 918.319 0.000 0.000 918.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749409E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126870E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126870E-02 :DEN : DENSITY INTEGRALS = -15949.625469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20935 -0.39480 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169452 -3.3169452 -3.3118390 -3.3118390 -3.3022238 :EIG00006: -3.3010748 -1.6921100 -1.6746650 -0.7685341 -0.6609787 :EIG00011: -0.5038211 -0.5038211 -0.4789803 -0.4687909 -0.4687909 :EIG00016: -0.3802571 -0.2201619 -0.1127222 0.2688555 0.3089729 :EIG00021: 0.3139714 0.3300623 0.3300623 0.3445843 0.3445843 :EIG00026: 0.3574849 0.4023628 0.4070291 0.4070291 0.4516329 :EIG00031: 0.4516329 0.5190960 0.5519945 0.5821860 0.5868071 :EIG00036: 0.5868071 0.6066377 0.7365377 0.7878662 0.8012324 :EIG00041: 0.8012324 0.8121257 0.8759414 0.8794689 0.8886501 :EIG00046: 0.8886501 0.8982557 0.8982557 0.9000121 0.9017147 :EIG00051: 0.9100785 0.9100785 0.9148117 0.9188077 0.9233731 :EIG00056: 0.9233731 0.9544360 0.9732389 0.9995118 1.0321818 :EIG00061: 1.0551149 1.0894486 1.1238047 1.1238047 1.1243294 :EIG00066: 1.1297821 1.1297821 1.2247375 1.2978023 1.2978023 :EIG00071: 1.3100790 1.3894776 1.4506587 1.4506587 1.4805062 :EIG00076: 1.5034608 1.5181958 1.5726445 1.6782989 1.6782989 :EIG00081: 1.7023555 1.7505167 1.7505167 1.9064935 1.9473776 :EIG00086: 1.9473776 1.9628284 1.9911270 1.9911270 ******************************************************** :KPT : NUMBER 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 0.449702 2.00000000 :BAN00029: 29 0.402387 0.452481 2.00000000 :BAN00030: 30 0.424981 0.463646 2.00000000 :BAN00031: 31 0.451633 0.479616 2.00000000 :BAN00032: 32 0.466187 0.525062 2.00000000 :BAN00033: 33 0.492457 0.551994 2.00000000 :BAN00034: 34 0.494843 0.587206 1.99764695 :BAN00035: 35 0.523028 0.587206 1.99493874 :BAN00036: 36 0.531976 0.600290 1.77845714 :BAN00037: 37 0.551635 0.708653 0.12193774 :BAN00038: 38 0.553304 0.738221 0.10701944 :BAN00039: 39 0.629330 0.789124 0.00000000 :BAN00040: 40 0.629750 0.801232 0.00000000 :BAN00041: 41 0.792159 0.876224 0.00000000 :BAN00042: 42 0.812126 0.877528 0.00000000 :BAN00043: 43 0.856351 0.883572 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2592 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.317544 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6650 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447827 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418866 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303321 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446197 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976397 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.386121405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212208217 Ry :2S 001: 2S -59.139471486 Ry :2PP001: 2P* -50.841478107 Ry :2P 001: 2P -49.924071155 Ry :3S 001: 3S -5.803621445 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.778 0.000 0.000 -399.778 :1S 002: 1S -152.082898988 Ry :2S 002: 2S -11.711593179 Ry :2PP002: 2P* -8.117007609 Ry :2P 002: 2P -8.049689846 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508506824 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.630 0.000 0.000 -790.630 :1S 004: 1S -2844.632530619 Ry :2S 004: 2S -451.616731592 Ry :2PP004: 2P* -425.831031370 Ry :2P 004: 2P -395.465681525 Ry :3S 004: 3S -95.621655345 Ry :3PP004: 3P* -84.755691695 Ry :3P 004: 3P -78.837211356 Ry :3DD004: 3D* -59.815360137 Ry :3D 004: 3D -58.549203108 Ry :4S 004: 4S -18.327811265 Ry :4PP004: 4P* -14.331022580 Ry :4P 004: 4P -13.073285650 Ry :4DD004: 4D* -6.524945433 Ry :4D 004: 4D -6.306842770 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172684 0.000000 14883.141508 14889.314192 :RTO002: 2 12.233654 0.000000 2355.954966 2368.188620 :RTO003: 3 15.205373 0.000000 304.046987 319.252360 :RTO004: 4 321.395133 0.000000 350518.773556 350840.168689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188846 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0010511 for atom 1 spin 1) 0.0004273 :BIG check (qbig,qrms,qtot) 0.350D-03 0.428D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74027 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.658D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.552D+00 :INFO : Block 3 0.999D+00 :INFO : Block 4 0.280D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9981 Expected 0.0506 Next 0.0606 All 0.9983 :INFO : Bounds 0.913D-01 0.200D+00 0.165D+01 0.913D-01 :DIRM : MEMORY 8/8 RESCALE 3.286 RED 0.998 PRED 0.051 NEXT 0.061 :INFO : DMIXM and Projections 0.913D-01 0.606D-01 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.365D-03 ANGLE= 114.4 DEGREES :DIRB : |BROYD|= 0.489D-03 |PRATT|= 0.159D-02 ANGLE= 133.8 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188863 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.119 0.000 0.000 44.119 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 44.119 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 44.119000000 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 -------- --------- :ITE277:277. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45452 *10**21 V / m**2 V20 TOT/SRF= 1.25965 -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 -0.72726 0.00000 0.00000 -0.72726 0.00000 0.00000 0.00000 -0.72726 0.00000 0.00000 -0.72726 0.00000 0.00000 0.00000 1.45452 0.00000 0.00000 1.45452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.50924 *10**21 V / m**2 V20 TOT/SRF= -0.44102 -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 0.25462 0.00000 0.00000 0.25462 0.00000 0.00000 0.00000 0.25462 0.00000 0.00000 0.25462 0.00000 0.00000 0.00000 -0.50924 0.00000 0.00000 -0.50924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22735 *10**21 V / m**2 V20 TOT/SRF= 1.06291 -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 -0.61367 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 1.22735 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 = 0.10362E+00 :EFG004: EFG = 1.00220 *10**21 V / m**2 V20 TOT/SRF= 0.86793 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 1.00220 0.00000 0.00000 1.00220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.527 0.000 0.000 443.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.350 0.000 0.000 918.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844128E-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 0.4126831E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126831E-02 :DEN : DENSITY INTEGRALS = -15949.627739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20934 -0.39478 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169393 -3.3169393 -3.3118331 -3.3118331 -3.3022358 :EIG00006: -3.3010868 -1.6921019 -1.6746567 -0.7685331 -0.6609798 :EIG00011: -0.5038149 -0.5038149 -0.4789744 -0.4687843 -0.4687843 :EIG00016: -0.3802537 -0.2201601 -0.1127224 0.2688556 0.3089669 :EIG00021: 0.3139707 0.3300625 0.3300625 0.3445808 0.3445808 :EIG00026: 0.3574852 0.4023679 0.4070279 0.4070279 0.4516324 :EIG00031: 0.4516324 0.5190870 0.5520015 0.5821770 0.5868031 :EIG00036: 0.5868031 0.6066446 0.7365346 0.7878659 0.8012286 :EIG00041: 0.8012286 0.8121287 0.8759479 0.8794808 0.8886621 :EIG00046: 0.8886621 0.8982669 0.8982669 0.9000237 0.9017231 :EIG00051: 0.9100910 0.9100910 0.9148133 0.9188180 0.9233860 :EIG00056: 0.9233860 0.9544387 0.9732480 0.9995140 1.0321857 :EIG00061: 1.0551184 1.0894488 1.1238043 1.1238043 1.1243257 :EIG00066: 1.1297850 1.1297850 1.2247371 1.2978014 1.2978014 :EIG00071: 1.3100781 1.3894787 1.4506595 1.4506595 1.4805065 :EIG00076: 1.5034589 1.5181913 1.5726426 1.6782972 1.6782972 :EIG00081: 1.7023579 1.7505157 1.7505157 1.9064914 1.9473756 :EIG00086: 1.9473756 1.9628269 1.9911262 1.9911262 ******************************************************** :KPT : NUMBER 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 0.449701 2.00000000 :BAN00029: 29 0.402392 0.452480 2.00000000 :BAN00030: 30 0.424983 0.463646 2.00000000 :BAN00031: 31 0.451632 0.479616 2.00000000 :BAN00032: 32 0.466183 0.525053 2.00000000 :BAN00033: 33 0.492452 0.552001 2.00000000 :BAN00034: 34 0.494841 0.587202 1.99764093 :BAN00035: 35 0.523027 0.587202 1.99492449 :BAN00036: 36 0.531972 0.600281 1.77852938 :BAN00037: 37 0.551636 0.708650 0.12191113 :BAN00038: 38 0.553304 0.738218 0.10699406 :BAN00039: 39 0.629332 0.789121 0.00000000 :BAN00040: 40 0.629752 0.801229 0.00000000 :BAN00041: 41 0.792156 0.876235 0.00000000 :BAN00042: 42 0.812129 0.877537 0.00000000 :BAN00043: 43 0.856358 0.883581 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2592 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.312624 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6650 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.448163 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303305 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446174 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976150 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386072981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212191070 Ry :2S 001: 2S -59.139458850 Ry :2PP001: 2P* -50.841464711 Ry :2P 001: 2P -49.924057829 Ry :3S 001: 3S -5.803621104 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.444 0.000 0.000 -399.444 :1S 002: 1S -152.082894080 Ry :2S 002: 2S -11.711587835 Ry :2PP002: 2P* -8.117002353 Ry :2P 002: 2P -8.049684591 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508514160 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.682 0.000 0.000 -790.682 :1S 004: 1S -2844.632506765 Ry :2S 004: 2S -451.616708148 Ry :2PP004: 2P* -425.831007820 Ry :2P 004: 2P -395.465658012 Ry :3S 004: 3S -95.621633413 Ry :3PP004: 3P* -84.755669677 Ry :3P 004: 3P -78.837189454 Ry :3DD004: 3D* -59.815337960 Ry :3D 004: 3D -58.549180966 Ry :4S 004: 4S -18.327793676 Ry :4PP004: 4P* -14.331005238 Ry :4P 004: 4P -13.073268631 Ry :4DD004: 4D* -6.524929105 Ry :4D 004: 4D -6.306826553 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172742 0.000000 14883.141655 14889.314397 :RTO002: 2 12.233632 0.000000 2355.954935 2368.188567 :RTO003: 3 15.205394 0.000000 304.046995 319.252389 :RTO004: 4 321.394554 0.000000 350518.773010 350840.167565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188771 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188863 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000670 :DIS : CHARGE DISTANCE ( 0.0010820 for atom 1 spin 1) 0.0004454 :BIG check (qbig,qrms,qtot) 0.361D-03 0.442D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74004 DISTAN 0.118D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.680D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.986D+00 :INFO : Block 4 0.317D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 1.0382 Expected 0.0606 Next 0.0556 All 1.0344 :INFO : Bounds 0.883D-01 0.200D+00 0.180D+01 0.883D-01 :DIRM : MEMORY 8/8 RESCALE 3.388 RED 1.038 PRED 0.061 NEXT 0.056 :INFO : DMIXM and Projections 0.883D-01 0.556D-01 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.379D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.594D-03 |PRATT|= 0.159D-02 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025884 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.083 0.000 0.000 44.083 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.668 0.000 0.000 127.668 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.083000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.668000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45000 *10**21 V / m**2 V20 TOT/SRF= 1.25574 -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 -0.72500 0.00000 0.00000 -0.72500 0.00000 0.00000 0.00000 -0.72500 0.00000 0.00000 -0.72500 0.00000 0.00000 0.00000 1.45000 0.00000 0.00000 1.45000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -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 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22731 *10**21 V / m**2 V20 TOT/SRF= 1.06288 -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 -0.61365 0.00000 0.00000 -0.61365 0.00000 0.00000 0.00000 -0.61365 0.00000 0.00000 -0.61365 0.00000 0.00000 0.00000 1.22731 0.00000 0.00000 1.22731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00084 *10**21 V / m**2 V20 TOT/SRF= 0.86675 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50042 0.00000 0.00000 -0.50042 0.00000 0.00000 0.00000 -0.50042 0.00000 0.00000 -0.50042 0.00000 0.00000 0.00000 1.00084 0.00000 0.00000 1.00084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.925 0.000 0.000 443.925 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 918.032 0.000 0.000 918.032 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843751E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843751E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749409E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126859E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126859E-02 :DEN : DENSITY INTEGRALS = -15949.625740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20935 -0.39480 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169501 -3.3169501 -3.3118440 -3.3118440 -3.3022215 :EIG00006: -3.3010725 -1.6921112 -1.6746663 -0.7685346 -0.6609785 :EIG00011: -0.5038225 -0.5038225 -0.4789816 -0.4687924 -0.4687924 :EIG00016: -0.3802579 -0.2201643 -0.1127256 0.2688534 0.3089710 :EIG00021: 0.3139709 0.3300617 0.3300617 0.3445828 0.3445828 :EIG00026: 0.3574830 0.4023589 0.4070272 0.4070272 0.4516328 :EIG00031: 0.4516328 0.5190963 0.5519892 0.5821852 0.5868062 :EIG00036: 0.5868062 0.6066326 0.7365356 0.7878650 0.8012302 :EIG00041: 0.8012302 0.8121248 0.8759374 0.8794692 0.8886503 :EIG00046: 0.8886503 0.8982557 0.8982557 0.9000120 0.9017143 :EIG00051: 0.9100787 0.9100787 0.9148101 0.9188078 0.9233735 :EIG00056: 0.9233735 0.9544339 0.9732393 0.9995101 1.0321818 :EIG00061: 1.0551132 1.0894474 1.1238027 1.1238027 1.1243277 :EIG00066: 1.1297808 1.1297808 1.2247358 1.2978006 1.2978006 :EIG00071: 1.3100779 1.3894754 1.4506562 1.4506562 1.4805034 :EIG00076: 1.5034587 1.5181937 1.5726426 1.6782975 1.6782975 :EIG00081: 1.7023537 1.7505148 1.7505148 1.9064917 1.9473753 :EIG00086: 1.9473753 1.9628277 1.9911251 1.9911251 ******************************************************** :KPT : NUMBER 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 0.449702 2.00000000 :BAN00029: 29 0.402383 0.452480 2.00000000 :BAN00030: 30 0.424979 0.463646 2.00000000 :BAN00031: 31 0.451633 0.479613 2.00000000 :BAN00032: 32 0.466186 0.525063 2.00000000 :BAN00033: 33 0.492455 0.551989 2.00000000 :BAN00034: 34 0.494841 0.587205 1.99764673 :BAN00035: 35 0.523025 0.587205 1.99493725 :BAN00036: 36 0.531975 0.600289 1.77844398 :BAN00037: 37 0.551631 0.708651 0.12194502 :BAN00038: 38 0.553301 0.738219 0.10702702 :BAN00039: 39 0.629327 0.789122 0.00000000 :BAN00040: 40 0.629747 0.801230 0.00000000 :BAN00041: 41 0.792157 0.876224 0.00000000 :BAN00042: 42 0.812125 0.877528 0.00000000 :BAN00043: 43 0.856351 0.883571 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2591 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.319567 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6650 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447806 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303361 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446197 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386237289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212210982 Ry :2S 001: 2S -59.139475986 Ry :2PP001: 2P* -50.841482467 Ry :2P 001: 2P -49.924075527 Ry :3S 001: 3S -5.803624183 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.811 0.000 0.000 -399.811 :1S 002: 1S -152.082905014 Ry :2S 002: 2S -11.711599876 Ry :2PP002: 2P* -8.117014287 Ry :2P 002: 2P -8.049696523 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508503863 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.375 0.000 0.000 -790.375 :1S 004: 1S -2844.632518229 Ry :2S 004: 2S -451.616720540 Ry :2PP004: 2P* -425.831019997 Ry :2P 004: 2P -395.465670265 Ry :3S 004: 3S -95.621647597 Ry :3PP004: 3P* -84.755683778 Ry :3P 004: 3P -78.837203628 Ry :3DD004: 3D* -59.815351909 Ry :3D 004: 3D -58.549194943 Ry :4S 004: 4S -18.327808251 Ry :4PP004: 4P* -14.331019735 Ry :4P 004: 4P -13.073283056 Ry :4DD004: 4D* -6.524943268 Ry :4D 004: 4D -6.306840681 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172661 0.000000 14883.141784 14889.314445 :RTO002: 2 12.233673 0.000000 2355.954951 2368.188624 :RTO003: 3 15.205363 0.000000 304.046983 319.252345 :RTO004: 4 321.395057 0.000000 350518.772955 350840.168012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019383 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188608 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025884 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005924 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000455 :DIS : CHARGE DISTANCE ( 0.0010360 for atom 1 spin 1) 0.0004245 :BIG check (qbig,qrms,qtot) 0.345D-03 0.422D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74014 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.649D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.184D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.978D+00 :INFO : Block 4 0.312D+01 :INFO : Block 5 0.228D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9493 Expected 0.0556 Next 0.0606 All 0.9538 :INFO : Bounds 0.925D-01 0.200D+00 0.165D+01 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 3.470 RED 0.949 PRED 0.056 NEXT 0.061 :INFO : DMIXM and Projections 0.925D-01 0.606D-01 :DIRP : |BROYD|= 0.433D-03 |PRATT|= 0.385D-03 ANGLE= 129.0 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.159D-02 ANGLE= 142.0 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.114 0.000 0.000 44.114 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.657 0.000 0.000 127.657 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.114 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.657000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51688E+00 :EFG001: EFG = 1.46310 *10**21 V / m**2 V20 TOT/SRF= 1.26708 -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 -0.73155 0.00000 0.00000 -0.73155 0.00000 0.00000 0.00000 -0.73155 0.00000 0.00000 -0.73155 0.00000 0.00000 0.00000 1.46310 0.00000 0.00000 1.46310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.50992 *10**21 V / m**2 V20 TOT/SRF= -0.44160 -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 0.25496 0.00000 0.00000 0.25496 0.00000 0.00000 0.00000 0.25496 0.00000 0.00000 0.25496 0.00000 0.00000 0.00000 -0.50992 0.00000 0.00000 -0.50992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66554E+00 :EFG003: EFG = 1.22769 *10**21 V / m**2 V20 TOT/SRF= 1.06321 -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 -0.61385 0.00000 0.00000 -0.61385 0.00000 0.00000 0.00000 -0.61385 0.00000 0.00000 -0.61385 0.00000 0.00000 0.00000 1.22769 0.00000 0.00000 1.22769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10363E+00 :EFG004: EFG = 1.00046 *10**21 V / m**2 V20 TOT/SRF= 0.86642 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50023 0.00000 0.00000 -0.50023 0.00000 0.00000 0.00000 -0.50023 0.00000 0.00000 -0.50023 0.00000 0.00000 0.00000 1.00046 0.00000 0.00000 1.00046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.630 0.000 0.000 443.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.894 0.000 0.000 918.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749422E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126900E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126900E-02 :DEN : DENSITY INTEGRALS = -15949.625674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84268 v5,v5c,v5x -1.20935 -0.39480 -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 0.35849 1.00365 -0.64516 v5,v5c,v5x 0.35849 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169278 -3.3169278 -3.3118215 -3.3118215 -3.3022369 :EIG00006: -3.3010879 -1.6921008 -1.6746560 -0.7685198 -0.6609622 :EIG00011: -0.5038104 -0.5038104 -0.4789727 -0.4687806 -0.4687806 :EIG00016: -0.3802491 -0.2201618 -0.1127198 0.2688654 0.3089698 :EIG00021: 0.3139864 0.3300754 0.3300754 0.3445814 0.3445814 :EIG00026: 0.3574926 0.4023717 0.4070284 0.4070284 0.4516474 :EIG00031: 0.4516474 0.5190865 0.5520106 0.5821806 0.5868034 :EIG00036: 0.5868034 0.6066542 0.7365410 0.7878679 0.8012337 :EIG00041: 0.8012337 0.8121280 0.8759526 0.8794745 0.8886549 :EIG00046: 0.8886549 0.8982595 0.8982595 0.9000163 0.9017183 :EIG00051: 0.9100821 0.9100821 0.9148130 0.9188120 0.9233777 :EIG00056: 0.9233777 0.9544461 0.9732400 0.9995194 1.0321815 :EIG00061: 1.0551242 1.0894506 1.1238074 1.1238074 1.1243344 :EIG00066: 1.1297867 1.1297867 1.2247433 1.2978069 1.2978069 :EIG00071: 1.3100833 1.3894810 1.4506636 1.4506636 1.4805083 :EIG00076: 1.5034582 1.5181952 1.5726489 1.6782984 1.6782984 :EIG00081: 1.7023553 1.7505246 1.7505246 1.9064940 1.9473828 :EIG00086: 1.9473828 1.9628273 1.9911274 1.9911274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449701 2.00000000 :BAN00029: 29 0.402395 0.452491 2.00000000 :BAN00030: 30 0.424990 0.463661 2.00000000 :BAN00031: 31 0.451647 0.479620 2.00000000 :BAN00032: 32 0.466184 0.525053 2.00000000 :BAN00033: 33 0.492457 0.552011 2.00000000 :BAN00034: 34 0.494844 0.587203 1.99764623 :BAN00035: 35 0.523031 0.587203 1.99494128 :BAN00036: 36 0.531976 0.600286 1.77852041 :BAN00037: 37 0.551642 0.708656 0.12190549 :BAN00038: 38 0.553308 0.738225 0.10698659 :BAN00039: 39 0.629337 0.789125 0.00000000 :BAN00040: 40 0.629758 0.801234 0.00000000 :BAN00041: 41 0.792161 0.876229 0.00000000 :BAN00042: 42 0.812128 0.877533 0.00000000 :BAN00043: 43 0.856355 0.883576 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2592 1.3113 1.0670 2.4795 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.309102 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6649 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.448086 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3687 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303269 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446197 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976940 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385647424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212175644 Ry :2S 001: 2S -59.139437501 Ry :2PP001: 2P* -50.841443750 Ry :2P 001: 2P -49.924036838 Ry :3S 001: 3S -5.803612502 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.483 0.000 0.000 -399.483 :1S 002: 1S -152.082887071 Ry :2S 002: 2S -11.711576835 Ry :2PP002: 2P* -8.116991585 Ry :2P 002: 2P -8.049673819 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508492861 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.176 0.000 0.000 -791.176 :1S 004: 1S -2844.632563345 Ry :2S 004: 2S -451.616759930 Ry :2PP004: 2P* -425.831060719 Ry :2P 004: 2P -395.465710520 Ry :3S 004: 3S -95.621673585 Ry :3PP004: 3P* -84.755710454 Ry :3P 004: 3P -78.837229539 Ry :3DD004: 3D* -59.815379831 Ry :3D 004: 3D -58.549222606 Ry :4S 004: 4S -18.327815197 Ry :4PP004: 4P* -14.331025997 Ry :4P 004: 4P -13.073288303 Ry :4DD004: 4D* -6.524946761 Ry :4D 004: 4D -6.306843859 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172834 0.000000 14883.140808 14889.313642 :RTO002: 2 12.233594 0.000000 2355.954995 2368.188588 :RTO003: 3 15.205364 0.000000 304.046996 319.252360 :RTO004: 4 321.395430 0.000000 350518.775472 350840.170902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0011724 for atom 1 spin 1) 0.0004724 :BIG check (qbig,qrms,qtot) 0.391D-03 0.472D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74032 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.708D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.975D+00 :INFO : Block 4 0.357D+01 :INFO : Block 5 0.249D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.0952 Expected 0.0606 Next 0.0598 All 1.0917 :INFO : Bounds 0.848D-01 0.200D+00 0.167D+01 0.848D-01 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 1.095 PRED 0.061 NEXT 0.060 :INFO : DMIXM and Projections 0.848D-01 0.598D-01 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.395D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.867D-03 |PRATT|= 0.160D-02 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188804 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.147 0.000 0.000 44.147 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.718 0.000 0.000 127.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.147 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.718000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.45047 *10**21 V / m**2 V20 TOT/SRF= 1.25615 -0.07496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72524 0.00000 0.00000 -0.72524 0.00000 0.00000 0.00000 -0.72524 0.00000 0.00000 -0.72524 0.00000 0.00000 0.00000 1.45047 0.00000 0.00000 1.45047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51040 *10**21 V / m**2 V20 TOT/SRF= -0.44202 -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 0.25520 0.00000 0.00000 0.25520 0.00000 0.00000 0.00000 0.25520 0.00000 0.00000 0.25520 0.00000 0.00000 0.00000 -0.51040 0.00000 0.00000 -0.51040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22746 *10**21 V / m**2 V20 TOT/SRF= 1.06301 -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 -0.61373 0.00000 0.00000 -0.61373 0.00000 0.00000 0.00000 -0.61373 0.00000 0.00000 -0.61373 0.00000 0.00000 0.00000 1.22746 0.00000 0.00000 1.22746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.00203 *10**21 V / m**2 V20 TOT/SRF= 0.86778 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50102 0.00000 0.00000 -0.50102 0.00000 0.00000 0.00000 -0.50102 0.00000 0.00000 -0.50102 0.00000 0.00000 0.00000 1.00203 0.00000 0.00000 1.00203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.049 0.000 0.000 444.049 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 918.571 0.000 0.000 918.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844073E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126854E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126854E-02 :DEN : DENSITY INTEGRALS = -15949.623488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22442 -0.84268 v5,v5c,v5x -1.20936 -0.39480 -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 0.35848 1.00364 -0.64516 v5,v5c,v5x 0.35848 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169475 -3.3169475 -3.3118414 -3.3118414 -3.3022160 :EIG00006: -3.3010670 -1.6921182 -1.6746732 -0.7685418 -0.6609874 :EIG00011: -0.5038277 -0.5038277 -0.4789871 -0.4687975 -0.4687975 :EIG00016: -0.3802638 -0.2201624 -0.1127192 0.2688522 0.3089766 :EIG00021: 0.3139648 0.3300558 0.3300558 0.3445866 0.3445866 :EIG00026: 0.3574811 0.4023587 0.4070300 0.4070300 0.4516250 :EIG00031: 0.4516250 0.5191007 0.5519906 0.5821913 0.5868087 :EIG00036: 0.5868087 0.6066339 0.7365378 0.7878655 0.8012362 :EIG00041: 0.8012362 0.8121212 0.8759381 0.8794563 0.8886382 :EIG00046: 0.8886382 0.8982443 0.8982443 0.9000007 0.9017058 :EIG00051: 0.9100659 0.9100659 0.9148088 0.9187965 0.9233603 :EIG00056: 0.9233603 0.9544328 0.9732288 0.9995079 1.0321750 :EIG00061: 1.0551104 1.0894464 1.1238028 1.1238028 1.1243291 :EIG00066: 1.1297773 1.1297773 1.2247355 1.2978007 1.2978007 :EIG00071: 1.3100763 1.3894755 1.4506574 1.4506574 1.4805065 :EIG00076: 1.5034626 1.5181983 1.5726427 1.6782974 1.6782974 :EIG00081: 1.7023526 1.7505144 1.7505144 1.9064931 1.9473781 :EIG00086: 1.9473781 1.9628265 1.9911257 1.9911257 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383799 0.449701 2.00000000 :BAN00029: 29 0.402382 0.452474 2.00000000 :BAN00030: 30 0.424977 0.463638 2.00000000 :BAN00031: 31 0.451625 0.479614 2.00000000 :BAN00032: 32 0.466189 0.525067 2.00000000 :BAN00033: 33 0.492460 0.551991 2.00000000 :BAN00034: 34 0.494843 0.587208 1.99765159 :BAN00035: 35 0.523028 0.587208 1.99495027 :BAN00036: 36 0.531979 0.600295 1.77840990 :BAN00037: 37 0.551634 0.708655 0.12195357 :BAN00038: 38 0.553304 0.738221 0.10703467 :BAN00039: 39 0.629329 0.789126 0.00000000 :BAN00040: 40 0.629750 0.801236 0.00000000 :BAN00041: 41 0.792163 0.876212 0.00000000 :BAN00042: 42 0.812121 0.877518 0.00000000 :BAN00043: 43 0.856344 0.883562 0.00000000 Energy to separate low and high energystates: 0.16574 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872245 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2591 1.3114 1.0671 2.4794 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4107 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.320447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5624 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6649 0.4114 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.447632 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303261 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446207 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976999 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386306529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212209947 Ry :2S 001: 2S -59.139470704 Ry :2PP001: 2P* -50.841477635 Ry :2P 001: 2P -49.924070655 Ry :3S 001: 3S -5.803620208 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.886 0.000 0.000 -399.886 :1S 002: 1S -152.082888201 Ry :2S 002: 2S -11.711583967 Ry :2PP002: 2P* -8.116998309 Ry :2P 002: 2P -8.049680553 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508522141 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 -2844.632556414 Ry :2S 004: 2S -451.616756335 Ry :2PP004: 2P* -425.831056322 Ry :2P 004: 2P -395.465706402 Ry :3S 004: 3S -95.621678004 Ry :3PP004: 3P* -84.755714471 Ry :3P 004: 3P -78.837233988 Ry :3DD004: 3D* -59.815383101 Ry :3D 004: 3D -58.549226026 Ry :4S 004: 4S -18.327829124 Ry :4PP004: 4P* -14.331040179 Ry :4P 004: 4P -13.073302904 Ry :4DD004: 4D* -6.524961936 Ry :4D 004: 4D -6.306859151 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172693 0.000000 14883.141677 14889.314370 :RTO002: 2 12.233606 0.000000 2355.954940 2368.188546 :RTO003: 3 15.205399 0.000000 304.046993 319.252392 :RTO004: 4 321.395570 0.000000 350518.774074 350840.169644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019144 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188804 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006250 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0010668 for atom 1 spin 1) 0.0004361 :BIG check (qbig,qrms,qtot) 0.356D-03 0.437D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74022 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.655D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.984D+00 :INFO : Block 4 0.381D+01 :INFO : Block 5 0.262D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.9251 Expected 0.0598 Next 0.0509 All 0.9245 :INFO : Bounds 0.917D-01 0.200D+00 0.197D+01 0.917D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 0.925 PRED 0.060 NEXT 0.051 :INFO : DMIXM and Projections 0.917D-01 0.509D-01 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.401D-03 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.994D-03 |PRATT|= 0.160D-02 ANGLE= 138.1 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527743 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.163 0.000 0.000 44.163 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 44.163 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 44.163000000 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 -------- --------- :ITE281:281. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.46627 *10**21 V / m**2 V20 TOT/SRF= 1.26983 -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 -0.73314 0.00000 0.00000 -0.73314 0.00000 0.00000 0.00000 -0.73314 0.00000 0.00000 -0.73314 0.00000 0.00000 0.00000 1.46627 0.00000 0.00000 1.46627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33822E+00 :EFG002: EFG = -0.51114 *10**21 V / m**2 V20 TOT/SRF= -0.44266 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 0.25557 0.00000 0.00000 0.25557 0.00000 0.00000 0.00000 -0.51114 0.00000 0.00000 -0.51114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66553E+00 :EFG003: EFG = 1.22759 *10**21 V / m**2 V20 TOT/SRF= 1.06312 -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 -0.61379 0.00000 0.00000 -0.61379 0.00000 0.00000 0.00000 -0.61379 0.00000 0.00000 -0.61379 0.00000 0.00000 0.00000 1.22759 0.00000 0.00000 1.22759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10362E+00 :EFG004: EFG = 0.99888 *10**21 V / m**2 V20 TOT/SRF= 0.86506 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49944 0.00000 0.00000 -0.49944 0.00000 0.00000 0.00000 -0.49944 0.00000 0.00000 -0.49944 0.00000 0.00000 0.00000 0.99888 0.00000 0.00000 0.99888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.777 0.000 0.000 443.777 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.578 0.000 0.000 918.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634688E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749403E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749403E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126896E-02 :DEN : DENSITY INTEGRALS = -15949.626922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22443 -0.39479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22443 -0.84268 v5,v5c,v5x -1.20934 -0.39479 -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 0.35849 1.00365 -0.64516 v5,v5c,v5x 0.35849 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169238 -3.3169238 -3.3118176 -3.3118176 -3.3022411 :EIG00006: -3.3010922 -1.6921025 -1.6746575 -0.7685286 -0.6609738 :EIG00011: -0.5038137 -0.5038137 -0.4789739 -0.4687834 -0.4687834 :EIG00016: -0.3802517 -0.2201565 -0.1127147 0.2688632 0.3089737 :EIG00021: 0.3139767 0.3300674 0.3300674 0.3445844 0.3445844 :EIG00026: 0.3574924 0.4023790 0.4070321 0.4070321 0.4516376 :EIG00031: 0.4516376 0.5190867 0.5520167 0.5821814 0.5868062 :EIG00036: 0.5868062 0.6066597 0.7365424 0.7878671 0.8012359 :EIG00041: 0.8012359 0.8121289 0.8759572 0.8794759 0.8886572 :EIG00046: 0.8886572 0.8982621 0.8982621 0.9000189 0.9017211 :EIG00051: 0.9100852 0.9100852 0.9148149 0.9188145 0.9233802 :EIG00056: 0.9233802 0.9544428 0.9732432 0.9995181 1.0321840 :EIG00061: 1.0551216 1.0894506 1.1238098 1.1238098 1.1243333 :EIG00066: 1.1297867 1.1297867 1.2247419 1.2978071 1.2978071 :EIG00071: 1.3100811 1.3894829 1.4506650 1.4506650 1.4805135 :EIG00076: 1.5034633 1.5181990 1.5726492 1.6783007 1.6783007 :EIG00081: 1.7023592 1.7505227 1.7505227 1.9064956 1.9473826 :EIG00086: 1.9473826 1.9628289 1.9911295 1.9911295 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449703 2.00000000 :BAN00029: 29 0.402403 0.452485 2.00000000 :BAN00030: 30 0.424991 0.463653 2.00000000 :BAN00031: 31 0.451638 0.479624 2.00000000 :BAN00032: 32 0.466187 0.525053 2.00000000 :BAN00033: 33 0.492460 0.552017 2.00000000 :BAN00034: 34 0.494847 0.587206 1.99764404 :BAN00035: 35 0.523034 0.587206 1.99493574 :BAN00036: 36 0.531978 0.600287 1.77854684 :BAN00037: 37 0.551647 0.708658 0.12189610 :BAN00038: 38 0.553313 0.738227 0.10697728 :BAN00039: 39 0.629341 0.789127 0.00000000 :BAN00040: 40 0.629761 0.801236 0.00000000 :BAN00041: 41 0.792163 0.876231 0.00000000 :BAN00042: 42 0.812129 0.877535 0.00000000 :BAN00043: 43 0.856356 0.883578 0.00000000 Energy to separate low and high energystates: 0.16575 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2593 1.3113 1.0670 2.4795 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.3998 0.3154 0.4107 6.0272 0.5061 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.306821 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6825 0.0996 0.0103 0.5625 1.1201 0.0000 0.0169 0.0239 0.0227 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4331 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6649 0.4115 0.0982 0.4998 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.448075 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3114 0.3252 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303256 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446188 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3457 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976331 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385710422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212179417 Ry :2S 001: 2S -59.139444024 Ry :2PP001: 2P* -50.841450107 Ry :2P 001: 2P -49.924043208 Ry :3S 001: 3S -5.803611867 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 -152.082874756 Ry :2S 002: 2S -11.711571674 Ry :2PP002: 2P* -8.116985799 Ry :2P 002: 2P -8.049668057 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508506645 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.872 0.000 0.000 -790.872 :1S 004: 1S -2844.632538919 Ry :2S 004: 2S -451.616737862 Ry :2PP004: 2P* -425.831038128 Ry :2P 004: 2P -395.465688113 Ry :3S 004: 3S -95.621656734 Ry :3PP004: 3P* -84.755693329 Ry :3P 004: 3P -78.837212725 Ry :3DD004: 3D* -59.815362226 Ry :3D 004: 3D -58.549205105 Ry :4S 004: 4S -18.327806682 Ry :4PP004: 4P* -14.331017825 Ry :4P 004: 4P -13.073280620 Ry :4DD004: 4D* -6.524940000 Ry :4D 004: 4D -6.306837257 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172802 0.000000 14883.140747 14889.313549 :RTO002: 2 12.233585 0.000000 2355.954953 2368.188538 :RTO003: 3 15.205386 0.000000 304.046995 319.252382 :RTO004: 4 321.395057 0.000000 350518.774423 350840.169480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188701 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000444 :DIS : CHARGE DISTANCE ( 0.0011254 for atom 1 spin 1) 0.0004533 :BIG check (qbig,qrms,qtot) 0.375D-03 0.457D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74043 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.706D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.990D+00 :INFO : Block 4 0.489D+01 :INFO : Block 5 0.338D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.0774 Expected 0.0509 Next 0.2720 All 1.0788 :INFO : Bounds 0.850D-01 0.200D+00 0.368D+00 0.850D-01 :DIRM : MEMORY 8/8 RESCALE 3.717 RED 1.077 PRED 0.051 NEXT 0.272 :INFO : DMIXM and Projections 0.850D-01 0.272D+00 :DIRP : |BROYD|= 0.333D-02 |PRATT|= 0.414D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.160D-02 ANGLE= 27.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.114 0.000 0.000 44.114 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 44.114 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 44.114000000 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 -------- --------- :ITE282:282. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.33895 *10**21 V / m**2 V20 TOT/SRF= 1.15956 -0.07527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66948 0.00000 0.00000 -0.66948 0.00000 0.00000 0.00000 -0.66948 0.00000 0.00000 -0.66948 0.00000 0.00000 0.00000 1.33895 0.00000 0.00000 1.33895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52569 *10**21 V / m**2 V20 TOT/SRF= -0.45526 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26284 0.00000 0.00000 0.26284 0.00000 0.00000 0.00000 0.26284 0.00000 0.00000 0.26284 0.00000 0.00000 0.00000 -0.52569 0.00000 0.00000 -0.52569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66544E+00 :EFG003: EFG = 1.22634 *10**21 V / m**2 V20 TOT/SRF= 1.06204 -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 -0.61317 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 1.22634 0.00000 0.00000 1.22634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.99342 *10**21 V / m**2 V20 TOT/SRF= 0.86033 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49671 0.00000 0.00000 -0.49671 0.00000 0.00000 0.00000 -0.49671 0.00000 0.00000 -0.49671 0.00000 0.00000 0.00000 0.99342 0.00000 0.00000 0.99342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.494 0.000 0.000 445.494 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 917.542 0.000 0.000 917.542 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4617659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4617659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126807E-02 :DEN : DENSITY INTEGRALS = -15949.605895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22435 -0.84267 v5,v5c,v5x -1.20943 -0.39486 -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 0.35847 1.00363 -0.64517 v5,v5c,v5x 0.35847 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171852 -3.3171852 -3.3120803 -3.3120803 -3.3020073 :EIG00006: -3.3008582 -1.6921839 -1.6747387 -0.7685998 -0.6610461 :EIG00011: -0.5038950 -0.5038950 -0.4790378 -0.4688645 -0.4688645 :EIG00016: -0.3803098 -0.2201953 -0.1127789 0.2687796 0.3089956 :EIG00021: 0.3139069 0.3300016 0.3300016 0.3446042 0.3446042 :EIG00026: 0.3574104 0.4021931 0.4070175 0.4070175 0.4515709 :EIG00031: 0.4515709 0.5192243 0.5517481 0.5822635 0.5868389 :EIG00036: 0.5868389 0.6063908 0.7365084 0.7878730 0.8012142 :EIG00041: 0.8012142 0.8121047 0.8757770 0.8793915 0.8885744 :EIG00046: 0.8885744 0.8981908 0.8981908 0.8999417 0.9016538 :EIG00051: 0.9100090 0.9100090 0.9147994 0.9187377 0.9232953 :EIG00056: 0.9232953 0.9543721 0.9731985 0.9994537 1.0321691 :EIG00061: 1.0550507 1.0894432 1.1237692 1.1237692 1.1243037 :EIG00066: 1.1297445 1.1297445 1.2247071 1.2977645 1.2977645 :EIG00071: 1.3100679 1.3894388 1.4506104 1.4506104 1.4804456 :EIG00076: 1.5034592 1.5181862 1.5726157 1.6783014 1.6783014 :EIG00081: 1.7023416 1.7504652 1.7504652 1.9064913 1.9473408 :EIG00086: 1.9473408 1.9628442 1.9911248 1.9911248 ******************************************************** :KPT : NUMBER 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 0.449712 2.00000000 :BAN00029: 29 0.402217 0.452429 2.00000000 :BAN00030: 30 0.424885 0.463568 2.00000000 :BAN00031: 31 0.451571 0.479530 2.00000000 :BAN00032: 32 0.466211 0.525192 2.00000000 :BAN00033: 33 0.492445 0.551748 2.00000000 :BAN00034: 34 0.494812 0.587237 1.99768430 :BAN00035: 35 0.522968 0.587237 1.99498143 :BAN00036: 36 0.531980 0.600349 1.77738312 :BAN00037: 37 0.551517 0.708615 0.12243325 :BAN00038: 38 0.553218 0.738179 0.10751791 :BAN00039: 39 0.629216 0.789109 0.00000000 :BAN00040: 40 0.629638 0.801214 0.00000000 :BAN00041: 41 0.792139 0.876149 0.00000000 :BAN00042: 42 0.812105 0.877463 0.00000000 :BAN00043: 43 0.856310 0.883508 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08497 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2579 1.3123 1.0683 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: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2534 0.3998 0.3154 0.4106 6.0272 0.5061 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.443871 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6827 0.0996 0.0103 0.5625 1.1202 0.0000 0.0169 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4334 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6651 0.4114 0.0982 0.4997 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.444311 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3251 0.0162 0.3688 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303999 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-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 0.3457 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.976770 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389971476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8293788284 = 26.1621795228 sum_i Sigma_oo(i)*n(i)/2= 81.7976677941 *n/2= 81.8335459564 :EORB -0.588601762938 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212550723 Ry :2S 001: 2S -59.139797611 Ry :2PP001: 2P* -50.841810551 Ry :2P 001: 2P -49.924402969 Ry :3S 001: 3S -5.803723855 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.417 0.000 0.000 -401.417 :1S 002: 1S -152.083158180 Ry :2S 002: 2S -11.711817234 Ry :2PP002: 2P* -8.117234780 Ry :2P 002: 2P -8.049916798 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508541703 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.795 0.000 0.000 -789.795 :1S 004: 1S -2844.632530336 Ry :2S 004: 2S -451.616742273 Ry :2PP004: 2P* -425.831039519 Ry :2P 004: 2P -395.465690563 Ry :3S 004: 3S -95.621690496 Ry :3PP004: 3P* -84.755725614 Ry :3P 004: 3P -78.837246593 Ry :3DD004: 3D* -59.815391822 Ry :3D 004: 3D -58.549235250 Ry :4S 004: 4S -18.327875550 Ry :4PP004: 4P* -14.331087660 Ry :4P 004: 4P -13.073352027 Ry :4DD004: 4D* -6.525013640 Ry :4D 004: 4D -6.306911345 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171235 0.000000 14883.146677 14889.317912 :RTO002: 2 12.234440 0.000000 2355.955372 2368.189812 :RTO003: 3 15.205311 0.000000 304.046929 319.252240 :RTO004: 4 321.396017 0.000000 350518.769457 350840.165473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188853 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001508 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000484 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001295 :DIS : CHARGE DISTANCE ( 0.0001889 for atom 1 spin 1) 0.0001294 :BIG check (qbig,qrms,qtot) 0.630D-04 0.984D-04 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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74027 DISTAN 0.382D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.165D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.355D+01 :INFO : Block 5 0.233D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.2773 Expected 0.2720 Next 0.9598 All 0.2399 :INFO : Bounds 0.170D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.653 RED 0.277 PRED 0.272 NEXT 0.960 :INFO : DMIXM and Projections 0.104D+00 0.960D+00 :DIRP : |BROYD|= 0.350D-03 |PRATT|= 0.157D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.669D-03 |PRATT|= 0.470D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.077 0.000 0.000 44.077 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.747 0.000 0.000 127.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.077 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.747000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.34000 *10**21 V / m**2 V20 TOT/SRF= 1.16048 -0.07526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67000 0.00000 0.00000 -0.67000 0.00000 0.00000 0.00000 -0.67000 0.00000 0.00000 -0.67000 0.00000 0.00000 0.00000 1.34000 0.00000 0.00000 1.34000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33815E+00 :EFG002: EFG = -0.52745 *10**21 V / m**2 V20 TOT/SRF= -0.45679 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26373 0.00000 0.00000 0.26373 0.00000 0.00000 0.00000 0.26373 0.00000 0.00000 0.26373 0.00000 0.00000 0.00000 -0.52745 0.00000 0.00000 -0.52745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -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 -0.61328 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 = 0.10356E+00 :EFG004: EFG = 0.99074 *10**21 V / m**2 V20 TOT/SRF= 0.85801 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49537 0.00000 0.00000 -0.49537 0.00000 0.00000 0.00000 -0.49537 0.00000 0.00000 -0.49537 0.00000 0.00000 0.00000 0.99074 0.00000 0.00000 0.99074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.061 0.000 0.000 445.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.876 0.000 0.000 917.876 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4616351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4616351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833893E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :DEN : DENSITY INTEGRALS = -15949.605873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22436 -0.84268 v5,v5c,v5x -1.20943 -0.39486 -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 0.35847 1.00364 -0.64517 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171951 -3.3171951 -3.3120902 -3.3120902 -3.3020000 :EIG00006: -3.3008508 -1.6921696 -1.6747244 -0.7685885 -0.6610356 :EIG00011: -0.5038817 -0.5038817 -0.4790253 -0.4688512 -0.4688512 :EIG00016: -0.3802997 -0.2201949 -0.1127840 0.2687829 0.3089921 :EIG00021: 0.3139167 0.3300113 0.3300113 0.3446036 0.3446036 :EIG00026: 0.3574123 0.4021861 0.4070170 0.4070170 0.4515810 :EIG00031: 0.4515810 0.5192269 0.5517389 0.5822624 0.5868396 :EIG00036: 0.5868396 0.6063804 0.7365080 0.7878791 0.8012105 :EIG00041: 0.8012105 0.8121119 0.8757740 0.8794060 0.8885878 :EIG00046: 0.8885878 0.8982037 0.8982037 0.8999546 0.9016634 :EIG00051: 0.9100227 0.9100227 0.9148061 0.9187494 0.9233093 :EIG00056: 0.9233093 0.9543812 0.9732102 0.9994609 1.0321769 :EIG00061: 1.0550608 1.0894504 1.1237714 1.1237714 1.1243047 :EIG00066: 1.1297528 1.1297528 1.2247130 1.2977666 1.2977666 :EIG00071: 1.3100751 1.3894419 1.4506139 1.4506139 1.4804421 :EIG00076: 1.5034576 1.5181816 1.5726201 1.6783058 1.6783058 :EIG00081: 1.7023469 1.7504696 1.7504696 1.9064934 1.9473423 :EIG00086: 1.9473423 1.9628491 1.9911299 1.9911299 ******************************************************** :KPT : NUMBER 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 0.449715 2.00000000 :BAN00029: 29 0.402210 0.452437 2.00000000 :BAN00030: 30 0.424886 0.463577 2.00000000 :BAN00031: 31 0.451581 0.479526 2.00000000 :BAN00032: 32 0.466211 0.525195 2.00000000 :BAN00033: 33 0.492442 0.551739 2.00000000 :BAN00034: 34 0.494811 0.587238 1.99768080 :BAN00035: 35 0.522965 0.587238 1.99496916 :BAN00036: 36 0.531978 0.600347 1.77737905 :BAN00037: 37 0.551512 0.708612 0.12244236 :BAN00038: 38 0.553213 0.738178 0.10752863 :BAN00039: 39 0.629211 0.789108 0.00000000 :BAN00040: 40 0.629633 0.801210 0.00000000 :BAN00041: 41 0.792136 0.876163 0.00000000 :BAN00042: 42 0.812112 0.877475 0.00000000 :BAN00043: 43 0.856320 0.883519 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2525 1.3110 1.0717 2.4820 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4107 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.602938 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4334 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6659 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.454799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301730 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446282 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994491 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384340928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212546252 Ry :2S 001: 2S -59.139799494 Ry :2PP001: 2P* -50.841811516 Ry :2P 001: 2P -49.924404014 Ry :3S 001: 3S -5.803728494 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.044 0.000 0.000 -401.044 :1S 002: 1S -152.083187229 Ry :2S 002: 2S -11.711836004 Ry :2PP002: 2P* -8.117254307 Ry :2P 002: 2P -8.049936292 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508539069 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.136 0.000 0.000 -790.136 :1S 004: 1S -2844.632544596 Ry :2S 004: 2S -451.616752521 Ry :2PP004: 2P* -425.831050745 Ry :2P 004: 2P -395.465701449 Ry :3S 004: 3S -95.621690969 Ry :3PP004: 3P* -84.755726574 Ry :3P 004: 3P -78.837247033 Ry :3DD004: 3D* -59.815393694 Ry :3D 004: 3D -58.549236941 Ry :4S 004: 4S -18.327864741 Ry :4PP004: 4P* -14.331076560 Ry :4P 004: 4P -13.073340441 Ry :4DD004: 4D* -6.525001412 Ry :4D 004: 4D -6.306898982 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173811 0.000000 14883.146031 14889.319842 :RTO002: 2 12.236631 0.000000 2355.955482 2368.192114 :RTO003: 3 15.205345 0.000000 304.046945 319.252290 :RTO004: 4 321.396438 0.000000 350518.771015 350840.167453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189364 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000969 :DIS : CHARGE DISTANCE ( 0.0015839 for atom 1 spin 1) 0.0005620 :BIG check (qbig,qrms,qtot) 0.528D-03 0.590D-03 0.562D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74051 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.974D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.343D+01 :INFO : Block 5 0.229D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 4.8563 Expected 0.9598 Next 0.1738 All 5.6782 :INFO : Bounds 0.521D-01 0.200D+00 0.575D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.695 RED 4.856 PRED 0.960 NEXT 0.174 :INFO : DMIXM and Projections 0.521D-01 0.174D+00 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.279D-03 ANGLE= 101.3 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.134D-02 ANGLE= 96.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188843 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.017 0.000 0.000 44.017 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.740 0.000 0.000 127.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.017 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.017000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.740000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.33638 *10**21 V / m**2 V20 TOT/SRF= 1.15734 -0.07527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66819 0.00000 0.00000 -0.66819 0.00000 0.00000 0.00000 -0.66819 0.00000 0.00000 -0.66819 0.00000 0.00000 0.00000 1.33638 0.00000 0.00000 1.33638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52692 *10**21 V / m**2 V20 TOT/SRF= -0.45632 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26346 0.00000 0.00000 0.26346 0.00000 0.00000 0.00000 0.26346 0.00000 0.00000 0.26346 0.00000 0.00000 0.00000 -0.52692 0.00000 0.00000 -0.52692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66545E+00 :EFG003: EFG = 1.22638 *10**21 V / m**2 V20 TOT/SRF= 1.06208 -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 -0.61319 0.00000 0.00000 -0.61319 0.00000 0.00000 0.00000 -0.61319 0.00000 0.00000 -0.61319 0.00000 0.00000 0.00000 1.22638 0.00000 0.00000 1.22638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.99180 *10**21 V / m**2 V20 TOT/SRF= 0.85893 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49590 0.00000 0.00000 -0.49590 0.00000 0.00000 0.00000 -0.49590 0.00000 0.00000 -0.49590 0.00000 0.00000 0.00000 0.99180 0.00000 0.00000 0.99180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.351 0.000 0.000 445.351 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.632 0.000 0.000 917.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4617174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4617174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749285E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749285E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126820E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126820E-02 :DEN : DENSITY INTEGRALS = -15949.605531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84267 v5,v5c,v5x -1.20943 -0.39486 -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 0.35847 1.00363 -0.64517 v5,v5c,v5x 0.35847 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3171958 -3.3171958 -3.3120909 -3.3120909 -3.3020001 :EIG00006: -3.3008509 -1.6921795 -1.6747343 -0.7685967 -0.6610435 :EIG00011: -0.5038911 -0.5038911 -0.4790339 -0.4688606 -0.4688606 :EIG00016: -0.3803069 -0.2201960 -0.1127826 0.2687789 0.3089943 :EIG00021: 0.3139093 0.3300041 0.3300041 0.3446037 0.3446037 :EIG00026: 0.3574091 0.4021855 0.4070166 0.4070166 0.4515735 :EIG00031: 0.4515735 0.5192274 0.5517376 0.5822640 0.5868392 :EIG00036: 0.5868392 0.6063798 0.7365073 0.7878753 0.8012117 :EIG00041: 0.8012117 0.8121071 0.8757715 0.8793962 0.8885787 :EIG00046: 0.8885787 0.8981951 0.8981951 0.8999458 0.9016567 :EIG00051: 0.9100135 0.9100135 0.9148017 0.9187414 0.9232998 :EIG00056: 0.9232998 0.9543743 0.9732027 0.9994553 1.0321721 :EIG00061: 1.0550534 1.0894456 1.1237691 1.1237691 1.1243033 :EIG00066: 1.1297469 1.1297469 1.2247088 1.2977643 1.2977643 :EIG00071: 1.3100703 1.3894391 1.4506105 1.4506105 1.4804424 :EIG00076: 1.5034581 1.5181838 1.5726168 1.6783028 1.6783028 :EIG00081: 1.7023433 1.7504657 1.7504657 1.9064916 1.9473403 :EIG00086: 1.9473403 1.9628464 1.9911264 1.9911264 ******************************************************** :KPT : NUMBER 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 0.449713 2.00000000 :BAN00029: 29 0.402209 0.452431 2.00000000 :BAN00030: 30 0.424883 0.463570 2.00000000 :BAN00031: 31 0.451573 0.479526 2.00000000 :BAN00032: 32 0.466211 0.525195 2.00000000 :BAN00033: 33 0.492443 0.551738 2.00000000 :BAN00034: 34 0.494810 0.587237 1.99768371 :BAN00035: 35 0.522965 0.587237 1.99497726 :BAN00036: 36 0.531979 0.600349 1.77735706 :BAN00037: 37 0.551512 0.708612 0.12244834 :BAN00038: 38 0.553213 0.738177 0.10753363 :BAN00039: 39 0.629211 0.789108 0.00000000 :BAN00040: 40 0.629632 0.801212 0.00000000 :BAN00041: 41 0.792137 0.876154 0.00000000 :BAN00042: 42 0.812107 0.877467 0.00000000 :BAN00043: 43 0.856313 0.883511 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2524 1.3110 1.0717 2.4820 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4107 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.603093 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4334 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6659 0.4114 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.454582 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3251 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301721 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-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 0.3488 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994403 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384610129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212554741 Ry :2S 001: 2S -59.139805188 Ry :2PP001: 2P* -50.841817714 Ry :2P 001: 2P -49.924410167 Ry :3S 001: 3S -5.803729058 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.303 0.000 0.000 -401.303 :1S 002: 1S -152.083174969 Ry :2S 002: 2S -11.711829551 Ry :2PP002: 2P* -8.117247431 Ry :2P 002: 2P -8.049929432 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508542025 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.894 0.000 0.000 -789.894 :1S 004: 1S -2844.632535161 Ry :2S 004: 2S -451.616745617 Ry :2PP004: 2P* -425.831043222 Ry :2P 004: 2P -395.465694141 Ry :3S 004: 3S -95.621690329 Ry :3PP004: 3P* -84.755725620 Ry :3P 004: 3P -78.837246418 Ry :3DD004: 3D* -59.815392152 Ry :3D 004: 3D -58.549235516 Ry :4S 004: 4S -18.327871676 Ry :4PP004: 4P* -14.331083703 Ry :4P 004: 4P -13.073347924 Ry :4DD004: 4D* -6.525009366 Ry :4D 004: 4D -6.306907032 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173809 0.000000 14883.146524 14889.320333 :RTO002: 2 12.236587 0.000000 2355.955420 2368.192007 :RTO003: 3 15.205336 0.000000 304.046935 319.252271 :RTO004: 4 321.396598 0.000000 350518.770033 350840.166632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189376 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188843 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001212 :DIS : CHARGE DISTANCE ( 0.0015896 for atom 1 spin 1) 0.0005641 :BIG check (qbig,qrms,qtot) 0.530D-03 0.590D-03 0.564D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74033 DISTAN 0.136D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.977D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.338D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 1.0052 Expected 0.1738 Next 0.0929 All 1.0030 :INFO : Bounds 0.519D-01 0.200D+00 0.108D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 1.005 PRED 0.174 NEXT 0.093 :INFO : DMIXM and Projections 0.519D-01 0.929D-01 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.284D-03 ANGLE= 83.7 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.134D-02 ANGLE= 98.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188698 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.048 0.000 0.000 44.048 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 44.048 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 44.048000000 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 -------- --------- :ITE285:285. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51709E+00 :EFG001: EFG = 1.34313 *10**21 V / m**2 V20 TOT/SRF= 1.16318 -0.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67156 0.00000 0.00000 -0.67156 0.00000 0.00000 0.00000 -0.67156 0.00000 0.00000 -0.67156 0.00000 0.00000 0.00000 1.34313 0.00000 0.00000 1.34313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53148 *10**21 V / m**2 V20 TOT/SRF= -0.46028 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26574 0.00000 0.00000 0.26574 0.00000 0.00000 0.00000 0.26574 0.00000 0.00000 0.26574 0.00000 0.00000 0.00000 -0.53148 0.00000 0.00000 -0.53148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22733 *10**21 V / m**2 V20 TOT/SRF= 1.06290 -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 -0.61366 0.00000 0.00000 -0.61366 0.00000 0.00000 0.00000 -0.61366 0.00000 0.00000 -0.61366 0.00000 0.00000 0.00000 1.22733 0.00000 0.00000 1.22733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98567 *10**21 V / m**2 V20 TOT/SRF= 0.85362 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49284 0.00000 0.00000 -0.49284 0.00000 0.00000 0.00000 -0.49284 0.00000 0.00000 -0.49284 0.00000 0.00000 0.00000 0.98567 0.00000 0.00000 0.98567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.789 0.000 0.000 443.789 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 918.830 0.000 0.000 918.830 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4609566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4609566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832999E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749230E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126877E-02 :DEN : DENSITY INTEGRALS = -15949.605455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22438 -0.84268 v5,v5c,v5x -1.20945 -0.39485 -0.81459 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172250 -3.3172250 -3.3121203 -3.3121203 -3.3019760 :EIG00006: -3.3008268 -1.6921307 -1.6746854 -0.7685595 -0.6610097 :EIG00011: -0.5038455 -0.5038455 -0.4789912 -0.4688147 -0.4688147 :EIG00016: -0.3802725 -0.2201917 -0.1127971 0.2687912 0.3089838 :EIG00021: 0.3139419 0.3300364 0.3300364 0.3446050 0.3446050 :EIG00026: 0.3574174 0.4021666 0.4070182 0.4070182 0.4516068 :EIG00031: 0.4516068 0.5192380 0.5517125 0.5822619 0.5868440 :EIG00036: 0.5868440 0.6063496 0.7365072 0.7878982 0.8012008 :EIG00041: 0.8012008 0.8121329 0.8757650 0.8794454 0.8886242 :EIG00046: 0.8886242 0.8982390 0.8982390 0.8999904 0.9016897 :EIG00051: 0.9100603 0.9100603 0.9148259 0.9187809 0.9233472 :EIG00056: 0.9233472 0.9544063 0.9732433 0.9994802 1.0321995 :EIG00061: 1.0550880 1.0894731 1.1237785 1.1237785 1.1243067 :EIG00066: 1.1297771 1.1297771 1.2247284 1.2977728 1.2977728 :EIG00071: 1.3100964 1.3894511 1.4506245 1.4506245 1.4804334 :EIG00076: 1.5034559 1.5181691 1.5726319 1.6783208 1.6783208 :EIG00081: 1.7023633 1.7504813 1.7504813 1.9065014 1.9473464 :EIG00086: 1.9473464 1.9628642 1.9911472 1.9911472 ******************************************************** :KPT : NUMBER 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 0.449726 2.00000000 :BAN00029: 29 0.402190 0.452457 2.00000000 :BAN00030: 30 0.424889 0.463599 2.00000000 :BAN00031: 31 0.451607 0.479517 2.00000000 :BAN00032: 32 0.466212 0.525206 2.00000000 :BAN00033: 33 0.492434 0.551712 2.00000000 :BAN00034: 34 0.494810 0.587242 1.99767054 :BAN00035: 35 0.522959 0.587242 1.99493232 :BAN00036: 36 0.531975 0.600343 1.77736206 :BAN00037: 37 0.551496 0.708603 0.12247183 :BAN00038: 38 0.553202 0.738176 0.10756325 :BAN00039: 39 0.629197 0.789106 0.00000000 :BAN00040: 40 0.629619 0.801201 0.00000000 :BAN00041: 41 0.792129 0.876201 0.00000000 :BAN00042: 42 0.812133 0.877506 0.00000000 :BAN00043: 43 0.856347 0.883549 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3110 1.0718 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4106 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.617836 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0994 0.0103 0.5629 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6660 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455487 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301842 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446232 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994912 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383622766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212550109 Ry :2S 001: 2S -59.139818247 Ry :2PP001: 2P* -50.841828236 Ry :2P 001: 2P -49.924420904 Ry :3S 001: 3S -5.803742484 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.949 0.000 0.000 -399.949 :1S 002: 1S -152.083275380 Ry :2S 002: 2S -11.711893779 Ry :2PP002: 2P* -8.117314375 Ry :2P 002: 2P -8.049996256 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508535994 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.080 0.000 0.000 -791.080 :1S 004: 1S -2844.632580105 Ry :2S 004: 2S -451.616778153 Ry :2PP004: 2P* -425.831078822 Ry :2P 004: 2P -395.465728676 Ry :3S 004: 3S -95.621691550 Ry :3PP004: 3P* -84.755728410 Ry :3P 004: 3P -78.837247516 Ry :3DD004: 3D* -59.815397897 Ry :3D 004: 3D -58.549240672 Ry :4S 004: 4S -18.327835294 Ry :4PP004: 4P* -14.331046314 Ry :4P 004: 4P -13.073308876 Ry :4DD004: 4D* -6.524968088 Ry :4D 004: 4D -6.306865290 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173629 0.000000 14883.144376 14889.318005 :RTO002: 2 12.236945 0.000000 2355.955809 2368.192754 :RTO003: 3 15.205396 0.000000 304.046990 319.252387 :RTO004: 4 321.395606 0.000000 350518.774762 350840.170368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707953 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189412 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188698 :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 = 0.0017100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000552 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0017100 for atom 1 spin 1) 0.0006227 :BIG check (qbig,qrms,qtot) 0.570D-03 0.652D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74131 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.332D+01 :INFO : Block 5 0.226D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.0570 Expected 0.0929 Next 0.0778 All 1.0521 :INFO : Bounds 0.494D-01 0.200D+00 0.129D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 1.057 PRED 0.093 NEXT 0.078 :INFO : DMIXM and Projections 0.494D-01 0.778D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.289D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.134D-02 ANGLE= 119.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188685 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.840 0.000 0.000 43.840 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.750 0.000 0.000 127.750 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.840 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.840000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.750000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.34008 *10**21 V / m**2 V20 TOT/SRF= 1.16054 -0.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67004 0.00000 0.00000 -0.67004 0.00000 0.00000 0.00000 -0.67004 0.00000 0.00000 -0.67004 0.00000 0.00000 0.00000 1.34008 0.00000 0.00000 1.34008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53087 *10**21 V / m**2 V20 TOT/SRF= -0.45975 -0.04969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26543 0.00000 0.00000 0.26543 0.00000 0.00000 0.00000 0.26543 0.00000 0.00000 0.26543 0.00000 0.00000 0.00000 -0.53087 0.00000 0.00000 -0.53087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22730 *10**21 V / m**2 V20 TOT/SRF= 1.06287 -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 -0.61365 0.00000 0.00000 -0.61365 0.00000 0.00000 0.00000 -0.61365 0.00000 0.00000 -0.61365 0.00000 0.00000 0.00000 1.22730 0.00000 0.00000 1.22730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98744 *10**21 V / m**2 V20 TOT/SRF= 0.85515 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49372 0.00000 0.00000 -0.49372 0.00000 0.00000 0.00000 -0.49372 0.00000 0.00000 -0.49372 0.00000 0.00000 0.00000 0.98744 0.00000 0.00000 0.98744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.774 0.000 0.000 443.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.612 0.000 0.000 918.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4607543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4607543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126863E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126863E-02 :DEN : DENSITY INTEGRALS = -15949.605300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20945 -0.39485 -0.81460 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172336 -3.3172336 -3.3121290 -3.3121290 -3.3019748 :EIG00006: -3.3008256 -1.6921344 -1.6746890 -0.7685656 -0.6610167 :EIG00011: -0.5038494 -0.5038494 -0.4789946 -0.4688185 -0.4688185 :EIG00016: -0.3802760 -0.2201903 -0.1127963 0.2687872 0.3089838 :EIG00021: 0.3139358 0.3300312 0.3300312 0.3446058 0.3446058 :EIG00026: 0.3574140 0.4021617 0.4070190 0.4070190 0.4516006 :EIG00031: 0.4516006 0.5192388 0.5517055 0.5822614 0.5868435 :EIG00036: 0.5868435 0.6063414 0.7365051 0.7878969 0.8011996 :EIG00041: 0.8011996 0.8121313 0.8757608 0.8794426 0.8886217 :EIG00046: 0.8886217 0.8982366 0.8982366 0.8999880 0.9016875 :EIG00051: 0.9100578 0.9100578 0.9148252 0.9187780 0.9233448 :EIG00056: 0.9233448 0.9544026 0.9732421 0.9994770 1.0321985 :EIG00061: 1.0550846 1.0894728 1.1237771 1.1237771 1.1243036 :EIG00066: 1.1297755 1.1297755 1.2247256 1.2977707 1.2977707 :EIG00071: 1.3100947 1.3894495 1.4506232 1.4506232 1.4804328 :EIG00076: 1.5034579 1.5181684 1.5726289 1.6783207 1.6783207 :EIG00081: 1.7023637 1.7504780 1.7504780 1.9065003 1.9473446 :EIG00086: 1.9473446 1.9628639 1.9911473 1.9911473 ******************************************************** :KPT : NUMBER 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 0.449726 2.00000000 :BAN00029: 29 0.402185 0.452452 2.00000000 :BAN00030: 30 0.424885 0.463593 2.00000000 :BAN00031: 31 0.451601 0.479513 2.00000000 :BAN00032: 32 0.466211 0.525207 2.00000000 :BAN00033: 33 0.492432 0.551706 2.00000000 :BAN00034: 34 0.494808 0.587242 1.99767051 :BAN00035: 35 0.522956 0.587242 1.99493032 :BAN00036: 36 0.531973 0.600342 1.77734974 :BAN00037: 37 0.551493 0.708601 0.12247893 :BAN00038: 38 0.553199 0.738173 0.10757050 :BAN00039: 39 0.629192 0.789105 0.00000000 :BAN00040: 40 0.629614 0.801200 0.00000000 :BAN00041: 41 0.792127 0.876198 0.00000000 :BAN00042: 42 0.812131 0.877503 0.00000000 :BAN00043: 43 0.856345 0.883547 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3111 1.0718 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4106 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.620534 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6660 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455502 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418951 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301831 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446230 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994937 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.383863051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212558246 Ry :2S 001: 2S -59.139830655 Ry :2PP001: 2P* -50.841840255 Ry :2P 001: 2P -49.924432954 Ry :3S 001: 3S -5.803748585 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.953 0.000 0.000 -399.953 :1S 002: 1S -152.083272828 Ry :2S 002: 2S -11.711894324 Ry :2PP002: 2P* -8.117314728 Ry :2P 002: 2P -8.049996617 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508545536 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.872 0.000 0.000 -790.872 :1S 004: 1S -2844.632568687 Ry :2S 004: 2S -451.616768716 Ry :2PP004: 2P* -425.831068924 Ry :2P 004: 2P -395.465718940 Ry :3S 004: 3S -95.621686501 Ry :3PP004: 3P* -84.755723141 Ry :3P 004: 3P -78.837242481 Ry :3DD004: 3D* -59.815392230 Ry :3D 004: 3D -58.549235087 Ry :4S 004: 4S -18.327835412 Ry :4PP004: 4P* -14.331046583 Ry :4P 004: 4P -13.073309387 Ry :4DD004: 4D* -6.524968979 Ry :4D 004: 4D -6.306866255 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173584 0.000000 14883.144681 14889.318265 :RTO002: 2 12.236950 0.000000 2355.955770 2368.192721 :RTO003: 3 15.205409 0.000000 304.046992 319.252401 :RTO004: 4 321.395528 0.000000 350518.773891 350840.169419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028954 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188685 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000627 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0017651 for atom 1 spin 1) 0.0006372 :BIG check (qbig,qrms,qtot) 0.588D-03 0.670D-03 0.637D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74120 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.321D+01 :INFO : Block 5 0.232D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 1.0165 Expected 0.0778 Next 0.0720 All 1.0187 :INFO : Bounds 0.485D-01 0.200D+00 0.139D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 1.017 PRED 0.078 NEXT 0.072 :INFO : DMIXM and Projections 0.485D-01 0.720D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.291D-03 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.579D-03 |PRATT|= 0.134D-02 ANGLE= 122.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188695 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.821 0.000 0.000 43.821 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.740 0.000 0.000 127.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.821 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.740000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.33564 *10**21 V / m**2 V20 TOT/SRF= 1.15670 -0.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66782 0.00000 0.00000 -0.66782 0.00000 0.00000 0.00000 -0.66782 0.00000 0.00000 -0.66782 0.00000 0.00000 0.00000 1.33564 0.00000 0.00000 1.33564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.52961 *10**21 V / m**2 V20 TOT/SRF= -0.45866 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26481 0.00000 0.00000 0.26481 0.00000 0.00000 0.00000 0.26481 0.00000 0.00000 0.26481 0.00000 0.00000 0.00000 -0.52961 0.00000 0.00000 -0.52961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22723 *10**21 V / m**2 V20 TOT/SRF= 1.06281 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 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 = 0.10358E+00 :EFG004: EFG = 0.99032 *10**21 V / m**2 V20 TOT/SRF= 0.85764 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49516 0.00000 0.00000 -0.49516 0.00000 0.00000 0.00000 -0.49516 0.00000 0.00000 -0.49516 0.00000 0.00000 0.00000 0.99032 0.00000 0.00000 0.99032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.855 0.000 0.000 443.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.267 0.000 0.000 918.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4605057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4605057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749352E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126849E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126849E-02 :DEN : DENSITY INTEGRALS = -15949.604913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22437 -0.84268 v5,v5c,v5x -1.20944 -0.39484 -0.81460 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172417 -3.3172417 -3.3121371 -3.3121371 -3.3019729 :EIG00006: -3.3008238 -1.6921433 -1.6746979 -0.7685748 -0.6610261 :EIG00011: -0.5038580 -0.5038580 -0.4790026 -0.4688271 -0.4688271 :EIG00016: -0.3802829 -0.2201891 -0.1127946 0.2687819 0.3089847 :EIG00021: 0.3139270 0.3300234 0.3300234 0.3446072 0.3446072 :EIG00026: 0.3574097 0.4021571 0.4070203 0.4070203 0.4515919 :EIG00031: 0.4515919 0.5192403 0.5516990 0.5822618 0.5868433 :EIG00036: 0.5868433 0.6063338 0.7365024 0.7878937 0.8011993 :EIG00041: 0.8011993 0.8121267 0.8757560 0.8794342 0.8886139 :EIG00046: 0.8886139 0.8982290 0.8982290 0.8999805 0.9016810 :EIG00051: 0.9100499 0.9100499 0.9148223 0.9187704 0.9233369 :EIG00056: 0.9233369 0.9543954 0.9732367 0.9994709 1.0321946 :EIG00061: 1.0550774 1.0894707 1.1237746 1.1237746 1.1242994 :EIG00066: 1.1297714 1.1297714 1.2247208 1.2977674 1.2977674 :EIG00071: 1.3100911 1.3894464 1.4506204 1.4506204 1.4804324 :EIG00076: 1.5034603 1.5181682 1.5726238 1.6783196 1.6783196 :EIG00081: 1.7023626 1.7504729 1.7504729 1.9064980 1.9473418 :EIG00086: 1.9473418 1.9628623 1.9911459 1.9911459 ******************************************************** :KPT : NUMBER 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 0.449725 2.00000000 :BAN00029: 29 0.402181 0.452445 2.00000000 :BAN00030: 30 0.424879 0.463584 2.00000000 :BAN00031: 31 0.451592 0.479510 2.00000000 :BAN00032: 32 0.466211 0.525209 2.00000000 :BAN00033: 33 0.492430 0.551699 2.00000000 :BAN00034: 34 0.494806 0.587242 1.99767118 :BAN00035: 35 0.522954 0.587242 1.99493033 :BAN00036: 36 0.531972 0.600342 1.77733097 :BAN00037: 37 0.551490 0.708599 0.12248800 :BAN00038: 38 0.553196 0.738170 0.10757952 :BAN00039: 39 0.629188 0.789104 0.00000000 :BAN00040: 40 0.629610 0.801199 0.00000000 :BAN00041: 41 0.792127 0.876190 0.00000000 :BAN00042: 42 0.812127 0.877496 0.00000000 :BAN00043: 43 0.856340 0.883540 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3111 1.0719 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4107 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.623334 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903814 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6659 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455476 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3115 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301811 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446236 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994997 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384197936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212566913 Ry :2S 001: 2S -59.139843646 Ry :2PP001: 2P* -50.841852896 Ry :2P 001: 2P -49.924445623 Ry :3S 001: 3S -5.803754149 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.043 0.000 0.000 -400.043 :1S 002: 1S -152.083264782 Ry :2S 002: 2S -11.711891958 Ry :2PP002: 2P* -8.117311998 Ry :2P 002: 2P -8.049993903 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508554298 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.539 0.000 0.000 -790.539 :1S 004: 1S -2844.632554511 Ry :2S 004: 2S -451.616757832 Ry :2PP004: 2P* -425.831057263 Ry :2P 004: 2P -395.465707549 Ry :3S 004: 3S -95.621683103 Ry :3PP004: 3P* -84.755719370 Ry :3P 004: 3P -78.837239105 Ry :3DD004: 3D* -59.815387775 Ry :3D 004: 3D -58.549230771 Ry :4S 004: 4S -18.327840421 Ry :4PP004: 4P* -14.331051814 Ry :4P 004: 4P -13.073314982 Ry :4DD004: 4D* -6.524975093 Ry :4D 004: 4D -6.306872474 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173536 0.000000 14883.145208 14889.318744 :RTO002: 2 12.236940 0.000000 2355.955699 2368.192639 :RTO003: 3 15.205412 0.000000 304.046987 319.252400 :RTO004: 4 321.395593 0.000000 350518.772525 350840.168118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188695 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000670 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0018213 for atom 1 spin 1) 0.0006499 :BIG check (qbig,qrms,qtot) 0.607D-03 0.688D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74099 DISTAN 0.148D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.316D+01 :INFO : Block 5 0.235D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0185 Expected 0.0720 Next 0.0707 All 1.0206 :INFO : Bounds 0.475D-01 0.200D+00 0.141D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 3.858 RED 1.018 PRED 0.072 NEXT 0.071 :INFO : DMIXM and Projections 0.475D-01 0.707D-01 :DIRP : |BROYD|= 0.648D-04 |PRATT|= 0.293D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.134D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.812 0.000 0.000 43.812 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.728 0.000 0.000 127.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.812 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.812000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.728000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.33503 *10**21 V / m**2 V20 TOT/SRF= 1.15617 -0.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66751 0.00000 0.00000 -0.66751 0.00000 0.00000 0.00000 -0.66751 0.00000 0.00000 -0.66751 0.00000 0.00000 0.00000 1.33503 0.00000 0.00000 1.33503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.52941 *10**21 V / m**2 V20 TOT/SRF= -0.45848 -0.04967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26470 0.00000 0.00000 0.26470 0.00000 0.00000 0.00000 0.26470 0.00000 0.00000 0.26470 0.00000 0.00000 0.00000 -0.52941 0.00000 0.00000 -0.52941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22725 *10**21 V / m**2 V20 TOT/SRF= 1.06283 -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 -0.61362 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 1.22725 0.00000 0.00000 1.22725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10358E+00 :EFG004: EFG = 0.99075 *10**21 V / m**2 V20 TOT/SRF= 0.85802 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49538 0.00000 0.00000 -0.49538 0.00000 0.00000 0.00000 -0.49538 0.00000 0.00000 -0.49538 0.00000 0.00000 0.00000 0.99075 0.00000 0.00000 0.99075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.882 0.000 0.000 443.882 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 918.263 0.000 0.000 918.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4604421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4604421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126854E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126854E-02 :DEN : DENSITY INTEGRALS = -15949.604548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22437 -0.84268 v5,v5c,v5x -1.20944 -0.39484 -0.81461 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172426 -3.3172426 -3.3121380 -3.3121380 -3.3019709 :EIG00006: -3.3008218 -1.6921457 -1.6747003 -0.7685756 -0.6610264 :EIG00011: -0.5038601 -0.5038601 -0.4790047 -0.4688292 -0.4688292 :EIG00016: -0.3802843 -0.2201890 -0.1127944 0.2687815 0.3089854 :EIG00021: 0.3139264 0.3300228 0.3300228 0.3446080 0.3446080 :EIG00026: 0.3574094 0.4021565 0.4070207 0.4070207 0.4515914 :EIG00031: 0.4515914 0.5192418 0.5516982 0.5822630 0.5868440 :EIG00036: 0.5868440 0.6063328 0.7365023 0.7878934 0.8011997 :EIG00041: 0.8011997 0.8121255 0.8757551 0.8794312 0.8886110 :EIG00046: 0.8886110 0.8982262 0.8982262 0.8999776 0.9016787 :EIG00051: 0.9100469 0.9100469 0.9148217 0.9187676 0.9233338 :EIG00056: 0.9233338 0.9543940 0.9732345 0.9994696 1.0321933 :EIG00061: 1.0550758 1.0894705 1.1237742 1.1237742 1.1242991 :EIG00066: 1.1297704 1.1297704 1.2247202 1.2977670 1.2977670 :EIG00071: 1.3100908 1.3894458 1.4506199 1.4506199 1.4804324 :EIG00076: 1.5034607 1.5181685 1.5726230 1.6783196 1.6783196 :EIG00081: 1.7023623 1.7504724 1.7504724 1.9064978 1.9473416 :EIG00086: 1.9473416 1.9628621 1.9911457 1.9911457 ******************************************************** :KPT : NUMBER 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 0.449726 2.00000000 :BAN00029: 29 0.402180 0.452445 2.00000000 :BAN00030: 30 0.424879 0.463584 2.00000000 :BAN00031: 31 0.451591 0.479510 2.00000000 :BAN00032: 32 0.466211 0.525210 2.00000000 :BAN00033: 33 0.492431 0.551698 2.00000000 :BAN00034: 34 0.494806 0.587242 1.99767160 :BAN00035: 35 0.522954 0.587242 1.99493116 :BAN00036: 36 0.531972 0.600343 1.77732259 :BAN00037: 37 0.551490 0.708599 0.12249158 :BAN00038: 38 0.553196 0.738170 0.10758307 :BAN00039: 39 0.629188 0.789104 0.00000000 :BAN00040: 40 0.629610 0.801200 0.00000000 :BAN00041: 41 0.792127 0.876187 0.00000000 :BAN00042: 42 0.812125 0.877493 0.00000000 :BAN00043: 43 0.856338 0.883538 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3111 1.0719 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4107 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.624160 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903814 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6659 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455459 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418954 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3115 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301805 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446241 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.995084 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384227492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212568392 Ry :2S 001: 2S -59.139845219 Ry :2PP001: 2P* -50.841854485 Ry :2P 001: 2P -49.924447210 Ry :3S 001: 3S -5.803754183 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.068 0.000 0.000 -400.068 :1S 002: 1S -152.083264899 Ry :2S 002: 2S -11.711892277 Ry :2PP002: 2P* -8.117312315 Ry :2P 002: 2P -8.049994220 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508553088 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.530 0.000 0.000 -790.530 :1S 004: 1S -2844.632556935 Ry :2S 004: 2S -451.616760581 Ry :2PP004: 2P* -425.831059934 Ry :2P 004: 2P -395.465710247 Ry :3S 004: 3S -95.621686513 Ry :3PP004: 3P* -84.755722749 Ry :3P 004: 3P -78.837242512 Ry :3DD004: 3D* -59.815391098 Ry :3D 004: 3D -58.549234104 Ry :4S 004: 4S -18.327844057 Ry :4PP004: 4P* -14.331055430 Ry :4P 004: 4P -13.073318582 Ry :4DD004: 4D* -6.524978627 Ry :4D 004: 4D -6.306876000 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173524 0.000000 14883.145271 14889.318796 :RTO002: 2 12.236942 0.000000 2355.955696 2368.192638 :RTO003: 3 15.205407 0.000000 304.046985 319.252392 :RTO004: 4 321.395704 0.000000 350518.772433 350840.168136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189538 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006813 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000641 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0018274 for atom 1 spin 1) 0.0006515 :BIG check (qbig,qrms,qtot) 0.609D-03 0.690D-03 0.652D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74097 DISTAN 0.149D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.314D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0051 Expected 0.0707 Next 0.0686 All 1.0048 :INFO : Bounds 0.473D-01 0.200D+00 0.146D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.903 RED 1.005 PRED 0.071 NEXT 0.069 :INFO : DMIXM and Projections 0.473D-01 0.686D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.297D-03 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.134D-02 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.814 0.000 0.000 43.814 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.733 0.000 0.000 127.733 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.814 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.733000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.33439 *10**21 V / m**2 V20 TOT/SRF= 1.15561 -0.07522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66719 0.00000 0.00000 -0.66719 0.00000 0.00000 0.00000 -0.66719 0.00000 0.00000 -0.66719 0.00000 0.00000 0.00000 1.33439 0.00000 0.00000 1.33439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.52924 *10**21 V / m**2 V20 TOT/SRF= -0.45834 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26462 0.00000 0.00000 0.26462 0.00000 0.00000 0.00000 0.26462 0.00000 0.00000 0.26462 0.00000 0.00000 0.00000 -0.52924 0.00000 0.00000 -0.52924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22713 *10**21 V / m**2 V20 TOT/SRF= 1.06272 -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 -0.61356 0.00000 0.00000 -0.61356 0.00000 0.00000 0.00000 -0.61356 0.00000 0.00000 -0.61356 0.00000 0.00000 0.00000 1.22713 0.00000 0.00000 1.22713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10358E+00 :EFG004: EFG = 0.99093 *10**21 V / m**2 V20 TOT/SRF= 0.85817 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49546 0.00000 0.00000 -0.49546 0.00000 0.00000 0.00000 -0.49546 0.00000 0.00000 -0.49546 0.00000 0.00000 0.00000 0.99093 0.00000 0.00000 0.99093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.810 0.000 0.000 443.810 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 918.058 0.000 0.000 918.058 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4605445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4605445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749339E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749339E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126832E-02 :DEN : DENSITY INTEGRALS = -15949.605764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20944 -0.39484 -0.81460 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00366 -0.64517 v5,v5c,v5x 0.35849 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172405 -3.3172405 -3.3121359 -3.3121359 -3.3019750 :EIG00006: -3.3008258 -1.6921416 -1.6746961 -0.7685743 -0.6610256 :EIG00011: -0.5038568 -0.5038568 -0.4790016 -0.4688259 -0.4688259 :EIG00016: -0.3802821 -0.2201902 -0.1127962 0.2687814 0.3089824 :EIG00021: 0.3139272 0.3300236 0.3300236 0.3446056 0.3446056 :EIG00026: 0.3574093 0.4021576 0.4070190 0.4070190 0.4515924 :EIG00031: 0.4515924 0.5192380 0.5516998 0.5822594 0.5868421 :EIG00036: 0.5868421 0.6063350 0.7365010 0.7878929 0.8011978 :EIG00041: 0.8011978 0.8121269 0.8757564 0.8794377 0.8886173 :EIG00046: 0.8886173 0.8982319 0.8982319 0.8999834 0.9016831 :EIG00051: 0.9100533 0.9100533 0.9148218 0.9187733 0.9233405 :EIG00056: 0.9233405 0.9543955 0.9732391 0.9994712 1.0321956 :EIG00061: 1.0550779 1.0894699 1.1237737 1.1237737 1.1242982 :EIG00066: 1.1297715 1.1297715 1.2247202 1.2977667 1.2977667 :EIG00071: 1.3100904 1.3894457 1.4506195 1.4506195 1.4804315 :EIG00076: 1.5034586 1.5181664 1.5726230 1.6783183 1.6783183 :EIG00081: 1.7023618 1.7504723 1.7504723 1.9064966 1.9473406 :EIG00086: 1.9473406 1.9628615 1.9911445 1.9911445 ******************************************************** :KPT : NUMBER 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 0.449724 2.00000000 :BAN00029: 29 0.402181 0.452445 2.00000000 :BAN00030: 30 0.424879 0.463585 2.00000000 :BAN00031: 31 0.451592 0.479510 2.00000000 :BAN00032: 32 0.466209 0.525206 2.00000000 :BAN00033: 33 0.492429 0.551700 2.00000000 :BAN00034: 34 0.494805 0.587240 1.99766966 :BAN00035: 35 0.522953 0.587240 1.99492656 :BAN00036: 36 0.531970 0.600339 1.77734510 :BAN00037: 37 0.551489 0.708598 0.12248334 :BAN00038: 38 0.553196 0.738169 0.10757534 :BAN00039: 39 0.629188 0.789103 0.00000000 :BAN00040: 40 0.629610 0.801198 0.00000000 :BAN00041: 41 0.792125 0.876193 0.00000000 :BAN00042: 42 0.812127 0.877498 0.00000000 :BAN00043: 43 0.856341 0.883543 0.00000000 Energy to separate low and high energystates: 0.16573 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08496 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3111 1.0719 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4106 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.622443 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6659 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455547 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3115 0.3252 0.0162 0.3686 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301831 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446231 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994787 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384205536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212560261 Ry :2S 001: 2S -59.139839109 Ry :2PP001: 2P* -50.841848054 Ry :2P 001: 2P -49.924440809 Ry :3S 001: 3S -5.803753877 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 -152.083263467 Ry :2S 002: 2S -11.711892048 Ry :2PP002: 2P* -8.117311996 Ry :2P 002: 2P -8.049993905 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508554321 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.359 0.000 0.000 -790.359 :1S 004: 1S -2844.632542962 Ry :2S 004: 2S -451.616746911 Ry :2PP004: 2P* -425.831046186 Ry :2P 004: 2P -395.465696527 Ry :3S 004: 3S -95.621673951 Ry :3PP004: 3P* -84.755710124 Ry :3P 004: 3P -78.837229971 Ry :3DD004: 3D* -59.815378356 Ry :3D 004: 3D -58.549221388 Ry :4S 004: 4S -18.327834475 Ry :4PP004: 4P* -14.331046007 Ry :4P 004: 4P -13.073309370 Ry :4DD004: 4D* -6.524969850 Ry :4D 004: 4D -6.306867293 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173550 0.000000 14883.145318 14889.318868 :RTO002: 2 12.236936 0.000000 2355.955675 2368.192611 :RTO003: 3 15.205413 0.000000 304.046988 319.252401 :RTO004: 4 321.395427 0.000000 350518.772167 350840.167594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189568 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0018081 for atom 1 spin 1) 0.0006456 :BIG check (qbig,qrms,qtot) 0.603D-03 0.683D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74088 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.303D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9873 Expected 0.0686 Next 0.0666 All 0.9860 :INFO : Bounds 0.479D-01 0.200D+00 0.150D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 3.950 RED 0.987 PRED 0.069 NEXT 0.067 :INFO : DMIXM and Projections 0.479D-01 0.666D-01 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.301D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.657D-03 |PRATT|= 0.134D-02 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021431 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.807 0.000 0.000 43.807 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.699 0.000 0.000 127.699 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 43.807 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.699 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 43.807000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.699000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.33122 *10**21 V / m**2 V20 TOT/SRF= 1.15287 -0.07521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66561 0.00000 0.00000 -0.66561 0.00000 0.00000 0.00000 -0.66561 0.00000 0.00000 -0.66561 0.00000 0.00000 0.00000 1.33122 0.00000 0.00000 1.33122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.52833 *10**21 V / m**2 V20 TOT/SRF= -0.45755 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26417 0.00000 0.00000 0.26417 0.00000 0.00000 0.00000 0.26417 0.00000 0.00000 0.26417 0.00000 0.00000 0.00000 -0.52833 0.00000 0.00000 -0.52833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22689 *10**21 V / m**2 V20 TOT/SRF= 1.06252 -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 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 1.22689 0.00000 0.00000 1.22689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10358E+00 :EFG004: EFG = 0.99238 *10**21 V / m**2 V20 TOT/SRF= 0.85942 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 0.99238 0.00000 0.00000 0.99238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.665 0.000 0.000 443.665 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.585 0.000 0.000 917.585 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4606296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4606296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833067E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126795E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126795E-02 :DEN : DENSITY INTEGRALS = -15949.607729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20944 -0.39484 -0.81460 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00365 -0.64517 v5,v5c,v5x 0.35848 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172381 -3.3172381 -3.3121334 -3.3121334 -3.3019805 :EIG00006: -3.3008313 -1.6921358 -1.6746904 -0.7685693 -0.6610195 :EIG00011: -0.5038519 -0.5038519 -0.4789976 -0.4688211 -0.4688211 :EIG00016: -0.3802785 -0.2201945 -0.1128020 0.2687814 0.3089751 :EIG00021: 0.3139316 0.3300276 0.3300276 0.3446005 0.3446005 :EIG00026: 0.3574092 0.4021572 0.4070144 0.4070144 0.4515977 :EIG00031: 0.4515977 0.5192310 0.5517008 0.5822524 0.5868380 :EIG00036: 0.5868380 0.6063371 0.7364973 0.7878909 0.8011934 :EIG00041: 0.8011934 0.8121278 0.8757566 0.8794474 0.8886263 :EIG00046: 0.8886263 0.8982395 0.8982395 0.8999914 0.9016886 :EIG00051: 0.9100620 0.9100620 0.9148200 0.9187812 0.9233503 :EIG00056: 0.9233503 0.9543973 0.9732453 0.9994729 1.0321982 :EIG00061: 1.0550809 1.0894681 1.1237713 1.1237713 1.1242961 :EIG00066: 1.1297722 1.1297722 1.2247197 1.2977652 1.2977652 :EIG00071: 1.3100896 1.3894436 1.4506170 1.4506170 1.4804277 :EIG00076: 1.5034527 1.5181609 1.5726215 1.6783147 1.6783147 :EIG00081: 1.7023589 1.7504719 1.7504719 1.9064926 1.9473379 :EIG00086: 1.9473379 1.9628591 1.9911406 1.9911406 ******************************************************** :KPT : NUMBER 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 0.449721 2.00000000 :BAN00029: 29 0.402181 0.452448 2.00000000 :BAN00030: 30 0.424881 0.463590 2.00000000 :BAN00031: 31 0.451598 0.479508 2.00000000 :BAN00032: 32 0.466205 0.525200 2.00000000 :BAN00033: 33 0.492424 0.551701 2.00000000 :BAN00034: 34 0.494802 0.587237 1.99766618 :BAN00035: 35 0.522951 0.587237 1.99491816 :BAN00036: 36 0.531967 0.600333 1.77737873 :BAN00037: 37 0.551487 0.708594 0.12247192 :BAN00038: 38 0.553192 0.738166 0.10756501 :BAN00039: 39 0.629187 0.789099 0.00000000 :BAN00040: 40 0.629609 0.801193 0.00000000 :BAN00041: 41 0.792121 0.876202 0.00000000 :BAN00042: 42 0.812128 0.877505 0.00000000 :BAN00043: 43 0.856345 0.883549 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2523 1.3111 1.0718 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4106 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.620235 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6660 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455736 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3115 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301897 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: 1.8918 5.0040 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994337 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384176130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212540063 Ry :2S 001: 2S -59.139824557 Ry :2PP001: 2P* -50.841832626 Ry :2P 001: 2P -49.924425463 Ry :3S 001: 3S -5.803753412 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 -152.083263294 Ry :2S 002: 2S -11.711893990 Ry :2PP002: 2P* -8.117313820 Ry :2P 002: 2P -8.049995736 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508548120 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.966 0.000 0.000 -789.966 :1S 004: 1S -2844.632520367 Ry :2S 004: 2S -451.616724988 Ry :2PP004: 2P* -425.831024079 Ry :2P 004: 2P -395.465674484 Ry :3S 004: 3S -95.621654493 Ry :3PP004: 3P* -84.755690533 Ry :3P 004: 3P -78.837210547 Ry :3DD004: 3D* -59.815358507 Ry :3D 004: 3D -58.549201592 Ry :4S 004: 4S -18.327820457 Ry :4PP004: 4P* -14.331032247 Ry :4P 004: 4P -13.073295965 Ry :4DD004: 4D* -6.524957131 Ry :4D 004: 4D -6.306854691 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173599 0.000000 14883.145522 14889.319121 :RTO002: 2 12.236931 0.000000 2355.955624 2368.192555 :RTO003: 3 15.205406 0.000000 304.046988 319.252394 :RTO004: 4 321.395089 0.000000 350518.771650 350840.166739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021431 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000417 :DIS : CHARGE DISTANCE ( 0.0017620 for atom 1 spin 1) 0.0006304 :BIG check (qbig,qrms,qtot) 0.587D-03 0.666D-03 0.630D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74060 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.296D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.9783 Expected 0.0666 Next 0.0641 All 0.9725 :INFO : Bounds 0.493D-01 0.200D+00 0.156D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 0.978 PRED 0.067 NEXT 0.064 :INFO : DMIXM and Projections 0.493D-01 0.641D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.309D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.134D-02 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.799 0.000 0.000 43.799 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.619 0.000 0.000 127.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.799 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.619 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.619000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.33043 *10**21 V / m**2 V20 TOT/SRF= 1.15219 -0.07521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66522 0.00000 0.00000 -0.66522 0.00000 0.00000 0.00000 -0.66522 0.00000 0.00000 -0.66522 0.00000 0.00000 0.00000 1.33043 0.00000 0.00000 1.33043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.52813 *10**21 V / m**2 V20 TOT/SRF= -0.45737 -0.04968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26406 0.00000 0.00000 0.26406 0.00000 0.00000 0.00000 0.26406 0.00000 0.00000 0.26406 0.00000 0.00000 0.00000 -0.52813 0.00000 0.00000 -0.52813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22681 *10**21 V / m**2 V20 TOT/SRF= 1.06245 -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 -0.61341 0.00000 0.00000 -0.61341 0.00000 0.00000 0.00000 -0.61341 0.00000 0.00000 -0.61341 0.00000 0.00000 0.00000 1.22681 0.00000 0.00000 1.22681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10358E+00 :EFG004: EFG = 0.99274 *10**21 V / m**2 V20 TOT/SRF= 0.85974 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49637 0.00000 0.00000 -0.49637 0.00000 0.00000 0.00000 -0.49637 0.00000 0.00000 -0.49637 0.00000 0.00000 0.00000 0.99274 0.00000 0.00000 0.99274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.614 0.000 0.000 443.614 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.633 0.000 0.000 917.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4606758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4606758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749293E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126797E-02 :DEN : DENSITY INTEGRALS = -15949.607765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20945 -0.39485 -0.81459 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00365 -0.64517 v5,v5c,v5x 0.35848 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3172382 -3.3172382 -3.3121335 -3.3121335 -3.3019864 :EIG00006: -3.3008373 -1.6921315 -1.6746863 -0.7685606 -0.6610085 :EIG00011: -0.5038469 -0.5038469 -0.4789945 -0.4688165 -0.4688165 :EIG00016: -0.3802746 -0.2201997 -0.1128065 0.2687840 0.3089699 :EIG00021: 0.3139408 0.3300351 0.3300351 0.3445949 0.3445949 :EIG00026: 0.3574102 0.4021532 0.4070095 0.4070095 0.4516070 :EIG00031: 0.4516070 0.5192239 0.5516987 0.5822474 0.5868324 :EIG00036: 0.5868324 0.6063362 0.7364967 0.7878897 0.8011904 :EIG00041: 0.8011904 0.8121277 0.8757546 0.8794509 0.8886291 :EIG00046: 0.8886291 0.8982413 0.8982413 0.8999934 0.9016899 :EIG00051: 0.9100639 0.9100639 0.9148180 0.9187836 0.9233531 :EIG00056: 0.9233531 0.9544014 0.9732454 0.9994757 1.0321976 :EIG00061: 1.0550851 1.0894665 1.1237697 1.1237697 1.1242978 :EIG00066: 1.1297726 1.1297726 1.2247210 1.2977655 1.2977655 :EIG00071: 1.3100907 1.3894420 1.4506159 1.4506159 1.4804236 :EIG00076: 1.5034472 1.5181576 1.5726224 1.6783114 1.6783114 :EIG00081: 1.7023543 1.7504744 1.7504744 1.9064900 1.9473381 :EIG00086: 1.9473381 1.9628569 1.9911374 1.9911374 ******************************************************** :KPT : NUMBER 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 0.449717 2.00000000 :BAN00029: 29 0.402177 0.452454 2.00000000 :BAN00030: 30 0.424882 0.463599 2.00000000 :BAN00031: 31 0.451607 0.479504 2.00000000 :BAN00032: 32 0.466199 0.525193 2.00000000 :BAN00033: 33 0.492421 0.551699 2.00000000 :BAN00034: 34 0.494797 0.587231 1.99766745 :BAN00035: 35 0.522947 0.587231 1.99492282 :BAN00036: 36 0.531962 0.600329 1.77738481 :BAN00037: 37 0.551483 0.708591 0.12246618 :BAN00038: 38 0.553189 0.738165 0.10755873 :BAN00039: 39 0.629184 0.789097 0.00000000 :BAN00040: 40 0.629606 0.801190 0.00000000 :BAN00041: 41 0.792119 0.876205 0.00000000 :BAN00042: 42 0.812128 0.877508 0.00000000 :BAN00043: 43 0.856345 0.883551 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0955 4.2790 0.0000 1.2524 1.3110 1.0718 2.4819 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2693 0.0899 -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: 0.2536 0.4002 0.3155 0.4106 6.0272 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.618447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6835 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6660 0.4113 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455752 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.301934 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: 1.8918 5.0040 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.994441 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.384127172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212524159 Ry :2S 001: 2S -59.139810884 Ry :2PP001: 2P* -50.841818422 Ry :2P 001: 2P -49.924411311 Ry :3S 001: 3S -5.803754562 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.787 0.000 0.000 -399.787 :1S 002: 1S -152.083261683 Ry :2S 002: 2S -11.711891856 Ry :2PP002: 2P* -8.117311741 Ry :2P 002: 2P -8.049993658 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508535705 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 -2844.632532157 Ry :2S 004: 2S -451.616734532 Ry :2PP004: 2P* -425.831034111 Ry :2P 004: 2P -395.465684343 Ry :3S 004: 3S -95.621659700 Ry :3PP004: 3P* -84.755695958 Ry :3P 004: 3P -78.837215742 Ry :3DD004: 3D* -59.815364308 Ry :3D 004: 3D -58.549207313 Ry :4S 004: 4S -18.327820608 Ry :4PP004: 4P* -14.331032235 Ry :4P 004: 4P -13.073295704 Ry :4DD004: 4D* -6.524956435 Ry :4D 004: 4D -6.306853917 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173672 0.000000 14883.145431 14889.319103 :RTO002: 2 12.236909 0.000000 2355.955608 2368.192517 :RTO003: 3 15.205388 0.000000 304.046989 319.252377 :RTO004: 4 321.395209 0.000000 350518.772523 350840.167732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189288 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434429 :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 = 0.0006428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000339 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0017078 for atom 1 spin 1) 0.0006045 :BIG check (qbig,qrms,qtot) 0.569D-03 0.645D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74045 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.100D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.370D+01 :INFO : Block 5 0.369D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9755 Expected 0.0641 Next 0.3306 All 0.9735 :INFO : Bounds 0.506D-01 0.200D+00 0.303D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.134 RED 0.976 PRED 0.064 NEXT 0.331 :INFO : DMIXM and Projections 0.506D-01 0.331D+00 :DIRP : |BROYD|= 0.595D-02 |PRATT|= 0.321D-03 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.178D-01 |PRATT|= 0.134D-02 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189900 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.827 0.000 0.000 43.827 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 43.827 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 43.827000000 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 -------- --------- :ITE292:292. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51668E+00 :EFG001: EFG = 1.35235 *10**21 V / m**2 V20 TOT/SRF= 1.17117 -0.07502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67617 0.00000 0.00000 -0.67617 0.00000 0.00000 0.00000 -0.67617 0.00000 0.00000 -0.67617 0.00000 0.00000 0.00000 1.35235 0.00000 0.00000 1.35235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33803E+00 :EFG002: EFG = -0.52519 *10**21 V / m**2 V20 TOT/SRF= -0.45483 -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 0.26260 0.00000 0.00000 0.26260 0.00000 0.00000 0.00000 0.26260 0.00000 0.00000 0.26260 0.00000 0.00000 0.00000 -0.52519 0.00000 0.00000 -0.52519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66568E+00 :EFG003: EFG = 1.22406 *10**21 V / m**2 V20 TOT/SRF= 1.06007 -0.05359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61203 0.00000 0.00000 -0.61203 0.00000 0.00000 0.00000 -0.61203 0.00000 0.00000 -0.61203 0.00000 0.00000 0.00000 1.22406 0.00000 0.00000 1.22406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10371E+00 :EFG004: EFG = 0.99213 *10**21 V / m**2 V20 TOT/SRF= 0.85921 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49606 0.00000 0.00000 -0.49606 0.00000 0.00000 0.00000 -0.49606 0.00000 0.00000 -0.49606 0.00000 0.00000 0.00000 0.99213 0.00000 0.00000 0.99213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.022 0.000 0.000 442.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.710 0.000 0.000 917.710 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4646168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748316E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748316E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126558E-02 :DEN : DENSITY INTEGRALS = -15949.630668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22466 -0.39511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61801 0.22466 -0.84267 v5,v5c,v5x -1.20953 -0.39511 -0.81442 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35841 1.00356 -0.64515 v5,v5c,v5x 0.35841 1.00356 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170831 -3.3170831 -3.3119765 -3.3119765 -3.3021760 :EIG00006: -3.3010267 -1.6919842 -1.6745415 -0.7683893 -0.6608131 :EIG00011: -0.5036988 -0.5036988 -0.4788821 -0.4686728 -0.4686728 :EIG00016: -0.3801707 -0.2202887 -0.1128745 0.2688536 0.3088578 :EIG00021: 0.3141115 0.3301787 0.3301787 0.3444797 0.3444797 :EIG00026: 0.3574532 0.4021878 0.4069151 0.4069151 0.4517772 :EIG00031: 0.4517772 0.5190376 0.5518020 0.5821193 0.5867284 :EIG00036: 0.5867284 0.6064767 0.7364908 0.7878695 0.8011470 :EIG00041: 0.8011470 0.8121565 0.8758139 0.8796109 0.8887776 :EIG00046: 0.8887776 0.8983645 0.8983645 0.9001234 0.9017897 :EIG00051: 0.9101980 0.9101980 0.9147927 0.9189190 0.9235059 :EIG00056: 0.9235059 0.9545144 0.9733149 0.9995662 1.0322204 :EIG00061: 1.0552043 1.0894308 1.1237552 1.1237552 1.1243358 :EIG00066: 1.1297999 1.1297999 1.2247618 1.2977845 1.2977845 :EIG00071: 1.3101022 1.3894355 1.4506136 1.4506136 1.4803792 :EIG00076: 1.5033341 1.5180995 1.5726596 1.6782411 1.6782411 :EIG00081: 1.7022794 1.7505365 1.7505365 1.9064410 1.9473507 :EIG00086: 1.9473507 1.9628082 1.9910701 1.9910701 ******************************************************** :KPT : NUMBER 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 0.449631 2.00000000 :BAN00029: 29 0.402212 0.452560 2.00000000 :BAN00030: 30 0.424952 0.463772 2.00000000 :BAN00031: 31 0.451777 0.479490 2.00000000 :BAN00032: 32 0.466096 0.525009 2.00000000 :BAN00033: 33 0.492373 0.551802 2.00000000 :BAN00034: 34 0.494737 0.587130 1.99765479 :BAN00035: 35 0.522914 0.587130 1.99494300 :BAN00036: 36 0.531900 0.600223 1.77808097 :BAN00037: 37 0.551482 0.708563 0.12211567 :BAN00038: 38 0.553169 0.738167 0.10720557 :BAN00039: 39 0.629210 0.789066 0.00000000 :BAN00040: 40 0.629630 0.801147 0.00000000 :BAN00041: 41 0.792085 0.876353 0.00000000 :BAN00042: 42 0.812156 0.877632 0.00000000 :BAN00043: 43 0.856414 0.883660 0.00000000 Energy to separate low and high energystates: 0.16558 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08485 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1168 0.0246 2.0955 4.2791 0.0000 1.2533 1.3104 1.0708 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: 0.0968 -0.1871 6.0591 -3.2692 0.0899 -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: 0.2536 0.4002 0.3155 0.4107 6.0269 0.5063 0.0195 0.4419 :VZZ001: EFG INSIDE SPHERE 1 = 1.520641 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0994 0.0103 0.5629 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1474 0.0176 -0.3372 0.0014 -1.4328 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0980 0.5003 0.0098 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.457478 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418708 :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: 1.8551 -0.6655 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3113 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302602 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446079 :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 0.1626 1.6676 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5305 0.0062 -0.5550 Q-s-hi E-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 0.3489 0.3604 0.3457 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.992044 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380934705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7630438451 = 26.1537831753 sum_i Sigma_oo(i)*n(i)/2= 81.7448981779 *n/2= 81.785725248 :EORB -0.59132331138 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212000932 Ry :2S 001: 2S -59.139328679 Ry :2PP001: 2P* -50.841324153 Ry :2P 001: 2P -49.923918248 Ry :3S 001: 3S -5.803687611 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.666 0.000 0.000 -397.666 :1S 002: 1S -152.083100666 Ry :2S 002: 2S -11.711746665 Ry :2PP002: 2P* -8.117165148 Ry :2P 002: 2P -8.049847223 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508369866 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.813 0.000 0.000 -790.813 :1S 004: 1S -2844.632603201 Ry :2S 004: 2S -451.616760838 Ry :2PP004: 2P* -425.831070120 Ry :2P 004: 2P -395.465716928 Ry :3S 004: 3S -95.621603726 Ry :3PP004: 3P* -84.755644033 Ry :3P 004: 3P -78.837159766 Ry :3DD004: 3D* -59.815319313 Ry :3D 004: 3D -58.549160863 Ry :4S 004: 4S -18.327691373 Ry :4PP004: 4P* -14.330901588 Ry :4P 004: 4P -13.073162410 Ry :4DD004: 4D* -6.524819670 Ry :4D 004: 4D -6.306716401 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175848 0.000000 14883.141544 14889.317392 :RTO002: 2 12.236047 0.000000 2355.955035 2368.191083 :RTO003: 3 15.205284 0.000000 304.047068 319.252351 :RTO004: 4 321.393483 0.000000 350518.788509 350840.181992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187084 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189900 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003011 :DIS : CHARGE DISTANCE ( 0.0003182 for atom 1 spin 1) 0.0002371 :BIG check (qbig,qrms,qtot) 0.106D-03 0.177D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73742 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.235D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.5719 Expected 0.3306 Next 0.9703 All 0.2831 :INFO : Bounds 0.101D+00 0.200D+00 0.103D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.686 RED 0.572 PRED 0.331 NEXT 0.970 :INFO : DMIXM and Projections 0.101D+00 0.970D+00 :DIRP : |BROYD|= 0.573D-03 |PRATT|= 0.443D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.756D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027647 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.356 0.000 0.000 44.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.897 0.000 0.000 126.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.897 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.897000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51671E+00 :EFG001: EFG = 1.35803 *10**21 V / m**2 V20 TOT/SRF= 1.17609 -0.07504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67901 0.00000 0.00000 -0.67901 0.00000 0.00000 0.00000 -0.67901 0.00000 0.00000 -0.67901 0.00000 0.00000 0.00000 1.35803 0.00000 0.00000 1.35803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33807E+00 :EFG002: EFG = -0.52716 *10**21 V / m**2 V20 TOT/SRF= -0.45653 -0.04988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26358 0.00000 0.00000 0.26358 0.00000 0.00000 0.00000 0.26358 0.00000 0.00000 0.26358 0.00000 0.00000 0.00000 -0.52716 0.00000 0.00000 -0.52716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66564E+00 :EFG003: EFG = 1.22428 *10**21 V / m**2 V20 TOT/SRF= 1.06025 -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 -0.61214 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 = 0.10369E+00 :EFG004: EFG = 0.99412 *10**21 V / m**2 V20 TOT/SRF= 0.86094 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49706 0.00000 0.00000 -0.49706 0.00000 0.00000 0.00000 -0.49706 0.00000 0.00000 -0.49706 0.00000 0.00000 0.00000 0.99412 0.00000 0.00000 0.99412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.614 0.000 0.000 442.614 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.785 0.000 0.000 918.785 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4642400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4642400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827069E-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 0.4126579E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126579E-02 :DEN : DENSITY INTEGRALS = -15949.629229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22460 -0.39509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61807 0.22460 -0.84267 v5,v5c,v5x -1.20952 -0.39509 -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 0.35842 1.00357 -0.64515 v5,v5c,v5x 0.35842 1.00357 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170422 -3.3170422 -3.3119356 -3.3119356 -3.3021289 :EIG00006: -3.3009796 -1.6920169 -1.6745733 -0.7684338 -0.6608672 :EIG00011: -0.5037296 -0.5037296 -0.4789090 -0.4687021 -0.4687021 :EIG00016: -0.3801989 -0.2202658 -0.1128401 0.2688468 0.3088921 :EIG00021: 0.3140686 0.3301411 0.3301411 0.3445147 0.3445147 :EIG00026: 0.3574516 0.4022231 0.4069434 0.4069434 0.4517312 :EIG00031: 0.4517312 0.5190777 0.5518401 0.5821576 0.5867662 :EIG00036: 0.5867662 0.6065157 0.7365009 0.7878737 0.8011830 :EIG00041: 0.8011830 0.8121454 0.8758372 0.8795694 0.8887406 :EIG00046: 0.8887406 0.8983314 0.8983314 0.9000902 0.9017662 :EIG00051: 0.9101618 0.9101618 0.9147939 0.9188855 0.9234672 :EIG00056: 0.9234672 0.9544965 0.9732904 0.9995512 1.0322053 :EIG00061: 1.0551825 1.0894322 1.1237603 1.1237603 1.1243350 :EIG00066: 1.1297881 1.1297881 1.2247568 1.2977848 1.2977848 :EIG00071: 1.3100934 1.3894393 1.4506205 1.4506205 1.4804085 :EIG00076: 1.5033612 1.5181238 1.5726552 1.6782518 1.6782518 :EIG00081: 1.7022891 1.7505292 1.7505292 1.9064502 1.9473578 :EIG00086: 1.9473578 1.9628089 1.9910794 1.9910794 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383784 0.449648 2.00000000 :BAN00029: 29 0.402247 0.452532 2.00000000 :BAN00030: 30 0.424949 0.463729 2.00000000 :BAN00031: 31 0.451731 0.479527 2.00000000 :BAN00032: 32 0.466133 0.525048 2.00000000 :BAN00033: 33 0.492407 0.551840 2.00000000 :BAN00034: 34 0.494774 0.587166 1.99765390 :BAN00035: 35 0.522953 0.587166 1.99494100 :BAN00036: 36 0.531939 0.600258 1.77802520 :BAN00037: 37 0.551514 0.708592 0.12214370 :BAN00038: 38 0.553202 0.738179 0.10723620 :BAN00039: 39 0.629249 0.789090 0.00000000 :BAN00040: 40 0.629670 0.801183 0.00000000 :BAN00041: 41 0.792117 0.876315 0.00000000 :BAN00042: 42 0.812145 0.877603 0.00000000 :BAN00043: 43 0.856396 0.883635 0.00000000 Energy to separate low and high energystates: 0.16561 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08489 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1165 0.0246 2.0954 4.2792 0.0000 1.2496 1.3119 1.0692 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -0.1328 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: 0.2535 0.4003 0.3155 0.4109 6.0266 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.610692 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0287 -0.1474 0.0176 -0.3371 0.0014 -1.4329 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6655 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.446228 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418752 :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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3113 0.3251 0.0162 0.3683 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.304510 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446215 :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 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978001 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384132899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211963471 Ry :2S 001: 2S -59.139287739 Ry :2PP001: 2P* -50.841283616 Ry :2P 001: 2P -49.923877675 Ry :3S 001: 3S -5.803644327 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.202 0.000 0.000 -398.202 :1S 002: 1S -152.083026744 Ry :2S 002: 2S -11.711688720 Ry :2PP002: 2P* -8.117105925 Ry :2P 002: 2P -8.049788067 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508444639 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.647 0.000 0.000 -791.647 :1S 004: 1S -2844.632630565 Ry :2S 004: 2S -451.616792989 Ry :2PP004: 2P* -425.831101201 Ry :2P 004: 2P -395.465748384 Ry :3S 004: 3S -95.621644431 Ry :3PP004: 3P* -84.755684340 Ry :3P 004: 3P -78.837200428 Ry :3DD004: 3D* -59.815358920 Ry :3D 004: 3D -58.549200608 Ry :4S 004: 4S -18.327735078 Ry :4PP004: 4P* -14.330945100 Ry :4P 004: 4P -13.073205773 Ry :4DD004: 4D* -6.524862406 Ry :4D 004: 4D -6.306759063 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173347 0.000000 14883.141068 14889.314415 :RTO002: 2 12.233220 0.000000 2355.954915 2368.188135 :RTO003: 3 15.205381 0.000000 304.047083 319.252464 :RTO004: 4 321.394459 0.000000 350518.787264 350840.181723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024306 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027647 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189585 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001695 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001814 :DIS : CHARGE DISTANCE ( 0.0013358 for atom 1 spin 1) 0.0005001 :BIG check (qbig,qrms,qtot) 0.445D-03 0.493D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73765 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.810D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.224D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 2.5537 Expected 0.9703 Next 0.3410 All 2.8664 :INFO : Bounds 0.506D-01 0.200D+00 0.293D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.675 RED 2.554 PRED 0.970 NEXT 0.341 :INFO : DMIXM and Projections 0.506D-01 0.341D+00 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.241D-03 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.741D-03 |PRATT|= 0.108D-02 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189748 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.412 0.000 0.000 44.412 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.138 0.000 0.000 127.138 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.412 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.138 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.138000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51669E+00 :EFG001: EFG = 1.35550 *10**21 V / m**2 V20 TOT/SRF= 1.17389 -0.07503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67775 0.00000 0.00000 -0.67775 0.00000 0.00000 0.00000 -0.67775 0.00000 0.00000 -0.67775 0.00000 0.00000 0.00000 1.35550 0.00000 0.00000 1.35550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33805E+00 :EFG002: EFG = -0.52612 *10**21 V / m**2 V20 TOT/SRF= -0.45563 -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 0.26306 0.00000 0.00000 0.26306 0.00000 0.00000 0.00000 0.26306 0.00000 0.00000 0.26306 0.00000 0.00000 0.00000 -0.52612 0.00000 0.00000 -0.52612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66566E+00 :EFG003: EFG = 1.22415 *10**21 V / m**2 V20 TOT/SRF= 1.06014 -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 -0.61207 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 1.22415 0.00000 0.00000 1.22415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10370E+00 :EFG004: EFG = 0.99291 *10**21 V / m**2 V20 TOT/SRF= 0.85988 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49645 0.00000 0.00000 -0.49645 0.00000 0.00000 0.00000 -0.49645 0.00000 0.00000 -0.49645 0.00000 0.00000 0.00000 0.99291 0.00000 0.00000 0.99291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.408 0.000 0.000 442.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.270 0.000 0.000 918.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826954E-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 0.4126571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126571E-02 :DEN : DENSITY INTEGRALS = -15949.629828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22463 -0.39510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61804 0.22463 -0.84267 v5,v5c,v5x -1.20953 -0.39510 -0.81442 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35841 1.00357 -0.64515 v5,v5c,v5x 0.35841 1.00357 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170613 -3.3170613 -3.3119547 -3.3119547 -3.3021546 :EIG00006: -3.3010053 -1.6920013 -1.6745582 -0.7684111 -0.6608392 :EIG00011: -0.5037147 -0.5037147 -0.4788962 -0.4686879 -0.4686879 :EIG00016: -0.3801851 -0.2202784 -0.1128573 0.2688507 0.3088751 :EIG00021: 0.3140909 0.3301603 0.3301603 0.3444961 0.3444961 :EIG00026: 0.3574525 0.4022055 0.4069282 0.4069282 0.4517548 :EIG00031: 0.4517548 0.5190564 0.5518218 0.5821384 0.5867461 :EIG00036: 0.5867461 0.6064973 0.7364965 0.7878711 0.8011653 :EIG00041: 0.8011653 0.8121505 0.8758255 0.8795889 0.8887579 :EIG00046: 0.8887579 0.8983467 0.8983467 0.9001056 0.9017772 :EIG00051: 0.9101784 0.9101784 0.9147923 0.9189013 0.9234851 :EIG00056: 0.9234851 0.9545056 0.9733010 0.9995588 1.0322120 :EIG00061: 1.0551934 1.0894303 1.1237577 1.1237577 1.1243365 :EIG00066: 1.1297931 1.1297931 1.2247593 1.2977850 1.2977850 :EIG00071: 1.3100974 1.3894371 1.4506167 1.4506167 1.4803936 :EIG00076: 1.5033469 1.5181124 1.5726579 1.6782454 1.6782454 :EIG00081: 1.7022826 1.7505333 1.7505333 1.9064455 1.9473547 :EIG00086: 1.9473547 1.9628078 1.9910737 1.9910737 ******************************************************** :KPT : NUMBER 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 0.449638 2.00000000 :BAN00029: 29 0.402229 0.452546 2.00000000 :BAN00030: 30 0.424951 0.463751 2.00000000 :BAN00031: 31 0.451755 0.479508 2.00000000 :BAN00032: 32 0.466114 0.525027 2.00000000 :BAN00033: 33 0.492390 0.551822 2.00000000 :BAN00034: 34 0.494755 0.587147 1.99765619 :BAN00035: 35 0.522933 0.587147 1.99494768 :BAN00036: 36 0.531919 0.600241 1.77804850 :BAN00037: 37 0.551498 0.708578 0.12212856 :BAN00038: 38 0.553186 0.738174 0.10721907 :BAN00039: 39 0.629229 0.789078 0.00000000 :BAN00040: 40 0.629650 0.801165 0.00000000 :BAN00041: 41 0.792101 0.876333 0.00000000 :BAN00042: 42 0.812151 0.877617 0.00000000 :BAN00043: 43 0.856404 0.883646 0.00000000 Energy to separate low and high energystates: 0.16559 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08487 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1166 0.0246 2.0954 4.2792 0.0000 1.2496 1.3119 1.0692 2.4859 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1871 6.0591 -3.2692 0.0899 -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: 0.2535 0.4002 0.3155 0.4109 6.0267 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.608060 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6831 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0288 -0.1474 0.0176 -0.3371 0.0014 -1.4329 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6655 0.4112 0.0982 0.5002 0.0099 0.5092 :VZZ002: EFG INSIDE SPHERE 2 = -0.446267 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418699 :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 3.0130 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3112 0.3252 0.0162 0.3683 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.304668 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446194 :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 0.3808 0.1627 1.6676 3.3363 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5550 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.977534 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384282254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211981936 Ry :2S 001: 2S -59.139306142 Ry :2PP001: 2P* -50.841302017 Ry :2P 001: 2P -49.923896077 Ry :3S 001: 3S -5.803665494 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.005 0.000 0.000 -398.005 :1S 002: 1S -152.083059828 Ry :2S 002: 2S -11.711714702 Ry :2PP002: 2P* -8.117132467 Ry :2P 002: 2P -8.049814579 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508404920 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 -2844.632619939 Ry :2S 004: 2S -451.616779741 Ry :2PP004: 2P* -425.831088532 Ry :2P 004: 2P -395.465735512 Ry :3S 004: 3S -95.621626571 Ry :3PP004: 3P* -84.755666696 Ry :3P 004: 3P -78.837182588 Ry :3DD004: 3D* -59.815341652 Ry :3D 004: 3D -58.549183265 Ry :4S 004: 4S -18.327715237 Ry :4PP004: 4P* -14.330925331 Ry :4P 004: 4P -13.073186046 Ry :4DD004: 4D* -6.524842914 Ry :4D 004: 4D -6.306739596 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173408 0.000000 14883.141302 14889.314711 :RTO002: 2 12.233294 0.000000 2355.954968 2368.188262 :RTO003: 3 15.205316 0.000000 304.047073 319.252389 :RTO004: 4 321.394124 0.000000 350518.788007 350840.182131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186987 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433901 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189748 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002129 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002058 :DIS : CHARGE DISTANCE ( 0.0013129 for atom 1 spin 1) 0.0005104 :BIG check (qbig,qrms,qtot) 0.438D-03 0.488D-03 0.510D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73753 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.818D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.211D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.0203 Expected 0.3410 Next 0.2367 All 1.0109 :INFO : Bounds 0.501D-01 0.200D+00 0.422D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.662 RED 1.020 PRED 0.341 NEXT 0.237 :INFO : DMIXM and Projections 0.501D-01 0.237D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.245D-03 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.108D-02 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189125 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.403 0.000 0.000 44.403 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.020 0.000 0.000 127.020 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 44.403 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.020 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 44.403000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.020000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51676E+00 :EFG001: EFG = 1.37142 *10**21 V / m**2 V20 TOT/SRF= 1.18768 -0.07507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68571 0.00000 0.00000 -0.68571 0.00000 0.00000 0.00000 -0.68571 0.00000 0.00000 -0.68571 0.00000 0.00000 0.00000 1.37142 0.00000 0.00000 1.37142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53216 *10**21 V / m**2 V20 TOT/SRF= -0.46087 -0.04987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26608 0.00000 0.00000 0.26608 0.00000 0.00000 0.00000 0.26608 0.00000 0.00000 0.26608 0.00000 0.00000 0.00000 -0.53216 0.00000 0.00000 -0.53216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22491 *10**21 V / m**2 V20 TOT/SRF= 1.06081 -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 -0.61246 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 1.22491 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 = 0.10367E+00 :EFG004: EFG = 0.99455 *10**21 V / m**2 V20 TOT/SRF= 0.86130 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49727 0.00000 0.00000 -0.49727 0.00000 0.00000 0.00000 -0.49727 0.00000 0.00000 -0.49727 0.00000 0.00000 0.00000 0.99455 0.00000 0.00000 0.99455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.369 0.000 0.000 443.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.411 0.000 0.000 920.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635023E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827411E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126658E-02 :DEN : DENSITY INTEGRALS = -15949.626092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22452 -0.39507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61815 0.22452 -0.84267 v5,v5c,v5x -1.20951 -0.39507 -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 0.35845 1.00360 -0.64515 v5,v5c,v5x 0.35845 1.00360 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170160 -3.3170160 -3.3119095 -3.3119095 -3.3020786 :EIG00006: -3.3009294 -1.6920504 -1.6746059 -0.7684797 -0.6609242 :EIG00011: -0.5037605 -0.5037605 -0.4789350 -0.4687313 -0.4687313 :EIG00016: -0.3802264 -0.2202354 -0.1127975 0.2688418 0.3089360 :EIG00021: 0.3140249 0.3301031 0.3301031 0.3445560 0.3445560 :EIG00026: 0.3574512 0.4022517 0.4069782 0.4069782 0.4516829 :EIG00031: 0.4516829 0.5191239 0.5518674 0.5822035 0.5868067 :EIG00036: 0.5868067 0.6065415 0.7365189 0.7878835 0.8012237 :EIG00041: 0.8012237 0.8121384 0.8758549 0.8795238 0.8887001 :EIG00046: 0.8887001 0.8982963 0.8982963 0.9000551 0.9017426 :EIG00051: 0.9101225 0.9101225 0.9148009 0.9188495 0.9234242 :EIG00056: 0.9234242 0.9544815 0.9732652 0.9995392 1.0321928 :EIG00061: 1.0551627 1.0894405 1.1237721 1.1237721 1.1243403 :EIG00066: 1.1297803 1.1297803 1.2247549 1.2977905 1.2977905 :EIG00071: 1.3100903 1.3894477 1.4506345 1.4506345 1.4804426 :EIG00076: 1.5033990 1.5181564 1.5726570 1.6782713 1.6782713 :EIG00081: 1.7023041 1.7505266 1.7505266 1.9064666 1.9473715 :EIG00086: 1.9473715 1.9628157 1.9910986 1.9910986 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449669 2.00000000 :BAN00029: 29 0.402275 0.452503 2.00000000 :BAN00030: 30 0.424947 0.463684 2.00000000 :BAN00031: 31 0.451683 0.479560 2.00000000 :BAN00032: 32 0.466173 0.525094 2.00000000 :BAN00033: 33 0.492445 0.551867 2.00000000 :BAN00034: 34 0.494809 0.587205 1.99765960 :BAN00035: 35 0.522990 0.587205 1.99495336 :BAN00036: 36 0.531979 0.600300 1.77791395 :BAN00037: 37 0.551545 0.708625 0.12219023 :BAN00038: 38 0.553236 0.738198 0.10728285 :BAN00039: 39 0.629282 0.789120 0.00000000 :BAN00040: 40 0.629703 0.801224 0.00000000 :BAN00041: 41 0.792155 0.876274 0.00000000 :BAN00042: 42 0.812138 0.877571 0.00000000 :BAN00043: 43 0.856379 0.883608 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65274 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1165 0.0246 2.0954 4.2792 0.0000 1.2495 1.3120 1.0692 2.4857 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -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: 0.2535 0.4002 0.3155 0.4109 6.0266 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.618428 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0287 -0.1473 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.445691 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 1.4798 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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304111 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 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.980082 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383872875 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211968855 Ry :2S 001: 2S -59.139283611 Ry :2PP001: 2P* -50.841280932 Ry :2P 001: 2P -49.923874851 Ry :3S 001: 3S -5.803611427 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.900 0.000 0.000 -398.900 :1S 002: 1S -152.082952891 Ry :2S 002: 2S -11.711628651 Ry :2PP002: 2P* -8.117044673 Ry :2P 002: 2P -8.049726878 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508523355 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.923 0.000 0.000 -792.923 :1S 004: 1S -2844.632668018 Ry :2S 004: 2S -451.616836708 Ry :2PP004: 2P* -425.831143617 Ry :2P 004: 2P -395.465791260 Ry :3S 004: 3S -95.621697082 Ry :3PP004: 3P* -84.755736590 Ry :3P 004: 3P -78.837252986 Ry :3DD004: 3D* -59.815410531 Ry :3D 004: 3D -58.549252350 Ry :4S 004: 4S -18.327786638 Ry :4PP004: 4P* -14.330996211 Ry :4P 004: 4P -13.073256406 Ry :4DD004: 4D* -6.524911787 Ry :4D 004: 4D -6.306808265 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173187 0.000000 14883.140032 14889.313219 :RTO002: 2 12.233075 0.000000 2355.954873 2368.187948 :RTO003: 3 15.205512 0.000000 304.047100 319.252612 :RTO004: 4 321.395477 0.000000 350518.785869 350840.181346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188623 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189125 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001346 :DIS : CHARGE DISTANCE ( 0.0012834 for atom 1 spin 1) 0.0004639 :BIG check (qbig,qrms,qtot) 0.428D-03 0.472D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73846 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.768D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 0.9146 Expected 0.2367 Next 0.1849 All 0.9363 :INFO : Bounds 0.535D-01 0.200D+00 0.541D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 0.915 PRED 0.237 NEXT 0.185 :INFO : DMIXM and Projections 0.535D-01 0.185D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.232D-03 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.275D-02 |PRATT|= 0.108D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188824 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.469 0.000 0.000 44.469 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 44.469 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 44.469000000 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 -------- --------- :ITE296:296. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.39629 *10**21 V / m**2 V20 TOT/SRF= 1.20922 -0.07511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69814 0.00000 0.00000 -0.69814 0.00000 0.00000 0.00000 -0.69814 0.00000 0.00000 -0.69814 0.00000 0.00000 0.00000 1.39629 0.00000 0.00000 1.39629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33815E+00 :EFG002: EFG = -0.54047 *10**21 V / m**2 V20 TOT/SRF= -0.46806 -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 0.27023 0.00000 0.00000 0.27023 0.00000 0.00000 0.00000 0.27023 0.00000 0.00000 0.27023 0.00000 0.00000 0.00000 -0.54047 0.00000 0.00000 -0.54047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66561E+00 :EFG003: EFG = 1.22557 *10**21 V / m**2 V20 TOT/SRF= 1.06138 -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 -0.61279 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 = 0.10368E+00 :EFG004: EFG = 0.99206 *10**21 V / m**2 V20 TOT/SRF= 0.85915 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49603 0.00000 0.00000 -0.49603 0.00000 0.00000 0.00000 -0.49603 0.00000 0.00000 -0.49603 0.00000 0.00000 0.00000 0.99206 0.00000 0.00000 0.99206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.156 0.000 0.000 444.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.744 0.000 0.000 921.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826898E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748899E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748899E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126784E-02 :DEN : DENSITY INTEGRALS = -15949.625184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22449 -0.84268 v5,v5c,v5x -1.20954 -0.39510 -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 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170117 -3.3170117 -3.3119052 -3.3119052 -3.3020759 :EIG00006: -3.3009266 -1.6920513 -1.6746067 -0.7684771 -0.6609231 :EIG00011: -0.5037582 -0.5037582 -0.4789331 -0.4687287 -0.4687287 :EIG00016: -0.3802237 -0.2202214 -0.1127718 0.2688545 0.3089619 :EIG00021: 0.3140308 0.3301077 0.3301077 0.3445715 0.3445715 :EIG00026: 0.3574608 0.4022559 0.4069934 0.4069934 0.4516846 :EIG00031: 0.4516846 0.5191328 0.5518719 0.5822245 0.5868161 :EIG00036: 0.5868161 0.6065467 0.7365443 0.7878950 0.8012466 :EIG00041: 0.8012466 0.8121468 0.8758571 0.8795148 0.8886927 :EIG00046: 0.8886927 0.8982907 0.8982907 0.9000504 0.9017442 :EIG00051: 0.9101143 0.9101143 0.9148094 0.9188458 0.9234148 :EIG00056: 0.9234148 0.9544936 0.9732602 0.9995516 1.0321959 :EIG00061: 1.0551719 1.0894516 1.1237893 1.1237893 1.1243632 :EIG00066: 1.1297872 1.1297872 1.2247651 1.2978080 1.2978080 :EIG00071: 1.3101023 1.3894586 1.4506535 1.4506535 1.4804612 :EIG00076: 1.5034215 1.5181825 1.5726759 1.6782880 1.6782880 :EIG00081: 1.7023075 1.7505446 1.7505446 1.9064823 1.9473931 :EIG00086: 1.9473931 1.9628237 1.9911161 1.9911161 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383828 0.449675 2.00000000 :BAN00029: 29 0.402280 0.452508 2.00000000 :BAN00030: 30 0.424951 0.463686 2.00000000 :BAN00031: 31 0.451685 0.479566 2.00000000 :BAN00032: 32 0.466184 0.525101 2.00000000 :BAN00033: 33 0.492467 0.551872 2.00000000 :BAN00034: 34 0.494815 0.587214 1.99767744 :BAN00035: 35 0.522997 0.587214 1.99500126 :BAN00036: 36 0.531994 0.600323 1.77782325 :BAN00037: 37 0.551560 0.708645 0.12220615 :BAN00038: 38 0.553249 0.738222 0.10729191 :BAN00039: 39 0.629288 0.789139 0.00000000 :BAN00040: 40 0.629709 0.801247 0.00000000 :BAN00041: 41 0.792177 0.876267 0.00000000 :BAN00042: 42 0.812147 0.877569 0.00000000 :BAN00043: 43 0.856381 0.883606 0.00000000 Energy to separate low and high energystates: 0.16566 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1166 0.0246 2.0954 4.2792 0.0000 1.2495 1.3120 1.0692 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3155 0.4109 6.0267 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.617424 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0287 -0.1473 0.0176 -0.3369 0.0014 -1.4330 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.444973 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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.303902 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446276 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.982556 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383343368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212000953 Ry :2S 001: 2S -59.139298624 Ry :2PP001: 2P* -50.841297994 Ry :2P 001: 2P -49.923891726 Ry :3S 001: 3S -5.803607991 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.551 0.000 0.000 -399.551 :1S 002: 1S -152.082895283 Ry :2S 002: 2S -11.711578651 Ry :2PP002: 2P* -8.116993855 Ry :2P 002: 2P -8.049676113 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508522519 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.003 0.000 0.000 -794.003 :1S 004: 1S -2844.632690151 Ry :2S 004: 2S -451.616862689 Ry :2PP004: 2P* -425.831168921 Ry :2P 004: 2P -395.465816808 Ry :3S 004: 3S -95.621725426 Ry :3PP004: 3P* -84.755764859 Ry :3P 004: 3P -78.837281213 Ry :3DD004: 3D* -59.815438792 Ry :3D 004: 3D -58.549280618 Ry :4S 004: 4S -18.327806444 Ry :4PP004: 4P* -14.331015404 Ry :4P 004: 4P -13.073274828 Ry :4DD004: 4D* -6.524928649 Ry :4D 004: 4D -6.306824874 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173212 0.000000 14883.138103 14889.311315 :RTO002: 2 12.232963 0.000000 2355.954916 2368.187879 :RTO003: 3 15.205531 0.000000 304.047103 319.252633 :RTO004: 4 321.396272 0.000000 350518.785573 350840.181845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188824 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001303 :DIS : CHARGE DISTANCE ( 0.0012242 for atom 1 spin 1) 0.0004525 :BIG check (qbig,qrms,qtot) 0.408D-03 0.455D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73961 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.692D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9300 Expected 0.1849 Next 0.1678 All 0.9038 :INFO : Bounds 0.592D-01 0.200D+00 0.596D+00 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.643 RED 0.930 PRED 0.185 NEXT 0.168 :INFO : DMIXM and Projections 0.592D-01 0.168D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.245D-03 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.108D-02 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188875 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.605 0.000 0.000 44.605 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.741 0.000 0.000 127.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.605 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.741000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51678E+00 :EFG001: EFG = 1.40371 *10**21 V / m**2 V20 TOT/SRF= 1.21565 -0.07509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70185 0.00000 0.00000 -0.70185 0.00000 0.00000 0.00000 -0.70185 0.00000 0.00000 -0.70185 0.00000 0.00000 0.00000 1.40371 0.00000 0.00000 1.40371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.54350 *10**21 V / m**2 V20 TOT/SRF= -0.47068 -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 0.27175 0.00000 0.00000 0.27175 0.00000 0.00000 0.00000 0.27175 0.00000 0.00000 0.27175 0.00000 0.00000 0.00000 -0.54350 0.00000 0.00000 -0.54350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66562E+00 :EFG003: EFG = 1.22560 *10**21 V / m**2 V20 TOT/SRF= 1.06140 -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 -0.61280 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 = 0.10368E+00 :EFG004: EFG = 0.99242 *10**21 V / m**2 V20 TOT/SRF= 0.85947 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49621 0.00000 0.00000 -0.49621 0.00000 0.00000 0.00000 -0.49621 0.00000 0.00000 -0.49621 0.00000 0.00000 0.00000 0.99242 0.00000 0.00000 0.99242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.163 0.000 0.000 444.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.978 0.000 0.000 920.978 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748954E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126806E-02 :DEN : DENSITY INTEGRALS = -15949.628152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22450 -0.39511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61818 0.22450 -0.84268 v5,v5c,v5x -1.20954 -0.39511 -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 0.35849 1.00364 -0.64515 v5,v5c,v5x 0.35849 1.00364 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170164 -3.3170164 -3.3119099 -3.3119099 -3.3020800 :EIG00006: -3.3009308 -1.6920407 -1.6745965 -0.7684603 -0.6609017 :EIG00011: -0.5037488 -0.5037488 -0.4789233 -0.4687199 -0.4687199 :EIG00016: -0.3802113 -0.2202202 -0.1127746 0.2688626 0.3089612 :EIG00021: 0.3140476 0.3301232 0.3301232 0.3445720 0.3445720 :EIG00026: 0.3574689 0.4022561 0.4069948 0.4069948 0.4517037 :EIG00031: 0.4517037 0.5191307 0.5518693 0.5822230 0.5868165 :EIG00036: 0.5868165 0.6065443 0.7365497 0.7878986 0.8012448 :EIG00041: 0.8012448 0.8121547 0.8758548 0.8795316 0.8887080 :EIG00046: 0.8887080 0.8983053 0.8983053 0.9000650 0.9017570 :EIG00051: 0.9101302 0.9101302 0.9148144 0.9188615 0.9234310 :EIG00056: 0.9234310 0.9544999 0.9732748 0.9995598 1.0322077 :EIG00061: 1.0551799 1.0894588 1.1237953 1.1237953 1.1243695 :EIG00066: 1.1297964 1.1297964 1.2247695 1.2978148 1.2978148 :EIG00071: 1.3101112 1.3894614 1.4506582 1.4506582 1.4804616 :EIG00076: 1.5034230 1.5181831 1.5726821 1.6782956 1.6782956 :EIG00081: 1.7023100 1.7505529 1.7505529 1.9064853 1.9473967 :EIG00086: 1.9473967 1.9628292 1.9911222 1.9911222 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383828 0.449681 2.00000000 :BAN00029: 29 0.402280 0.452522 2.00000000 :BAN00030: 30 0.424959 0.463704 2.00000000 :BAN00031: 31 0.451704 0.479566 2.00000000 :BAN00032: 32 0.466183 0.525100 2.00000000 :BAN00033: 33 0.492467 0.551869 2.00000000 :BAN00034: 34 0.494814 0.587215 1.99767520 :BAN00035: 35 0.522997 0.587215 1.99499434 :BAN00036: 36 0.531993 0.600322 1.77783967 :BAN00037: 37 0.551559 0.708644 0.12220270 :BAN00038: 38 0.553249 0.738226 0.10728809 :BAN00039: 39 0.629286 0.789140 0.00000000 :BAN00040: 40 0.629707 0.801245 0.00000000 :BAN00041: 41 0.792176 0.876283 0.00000000 :BAN00042: 42 0.812155 0.877582 0.00000000 :BAN00043: 43 0.856391 0.883619 0.00000000 Energy to separate low and high energystates: 0.16567 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3746 6.1166 0.0246 2.0954 4.2792 0.0000 1.2495 1.3120 1.0693 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3155 0.4109 6.0267 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.617346 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0287 -0.1473 0.0176 -0.3369 0.0014 -1.4330 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.445110 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.303995 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.982494 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382960315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212027518 Ry :2S 001: 2S -59.139321262 Ry :2PP001: 2P* -50.841321329 Ry :2P 001: 2P -49.923914993 Ry :3S 001: 3S -5.803613478 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.587 0.000 0.000 -399.587 :1S 002: 1S -152.082911612 Ry :2S 002: 2S -11.711593281 Ry :2PP002: 2P* -8.117008596 Ry :2P 002: 2P -8.049690846 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508481461 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.292 0.000 0.000 -793.292 :1S 004: 1S -2844.632634639 Ry :2S 004: 2S -451.616813569 Ry :2PP004: 2P* -425.831118442 Ry :2P 004: 2P -395.465766811 Ry :3S 004: 3S -95.621687974 Ry :3PP004: 3P* -84.755726819 Ry :3P 004: 3P -78.837243787 Ry :3DD004: 3D* -59.815399768 Ry :3D 004: 3D -58.549241808 Ry :4S 004: 4S -18.327782271 Ry :4PP004: 4P* -14.330991673 Ry :4P 004: 4P -13.073251766 Ry :4DD004: 4D* -6.524906827 Ry :4D 004: 4D -6.306803270 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173145 0.000000 14883.137774 14889.310919 :RTO002: 2 12.233066 0.000000 2355.954974 2368.188039 :RTO003: 3 15.205457 0.000000 304.047082 319.252539 :RTO004: 4 321.395931 0.000000 350518.783167 350840.179098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188366 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188875 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0011548 for atom 1 spin 1) 0.0004094 :BIG check (qbig,qrms,qtot) 0.385D-03 0.425D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73995 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.642D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9459 Expected 0.1678 Next 0.1558 All 0.9293 :INFO : Bounds 0.637D-01 0.200D+00 0.642D+00 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 0.946 PRED 0.168 NEXT 0.156 :INFO : DMIXM and Projections 0.637D-01 0.156D+00 :DIRP : |BROYD|= 0.352D-03 |PRATT|= 0.253D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.108D-02 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188938 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.576 0.000 0.000 44.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.686 0.000 0.000 127.686 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.686 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.686000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51681E+00 :EFG001: EFG = 1.40836 *10**21 V / m**2 V20 TOT/SRF= 1.21967 -0.07506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70418 0.00000 0.00000 -0.70418 0.00000 0.00000 0.00000 -0.70418 0.00000 0.00000 -0.70418 0.00000 0.00000 0.00000 1.40836 0.00000 0.00000 1.40836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33814E+00 :EFG002: EFG = -0.54530 *10**21 V / m**2 V20 TOT/SRF= -0.47225 -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 0.27265 0.00000 0.00000 0.27265 0.00000 0.00000 0.00000 0.27265 0.00000 0.00000 0.27265 0.00000 0.00000 0.00000 -0.54530 0.00000 0.00000 -0.54530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66562E+00 :EFG003: EFG = 1.22554 *10**21 V / m**2 V20 TOT/SRF= 1.06135 -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 -0.61277 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 = 0.10368E+00 :EFG004: EFG = 0.99352 *10**21 V / m**2 V20 TOT/SRF= 0.86041 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49676 0.00000 0.00000 -0.49676 0.00000 0.00000 0.00000 -0.49676 0.00000 0.00000 -0.49676 0.00000 0.00000 0.00000 0.99352 0.00000 0.00000 0.99352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.989 0.000 0.000 443.989 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 919.844 0.000 0.000 919.844 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626860E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626860E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826109E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748997E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748997E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126803E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126803E-02 :DEN : DENSITY INTEGRALS = -15949.631409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22450 -0.39509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61818 0.22450 -0.84268 v5,v5c,v5x -1.20953 -0.39509 -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 0.35850 1.00364 -0.64515 v5,v5c,v5x 0.35850 1.00364 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170172 -3.3170172 -3.3119108 -3.3119108 -3.3020799 :EIG00006: -3.3009307 -1.6920349 -1.6745908 -0.7684522 -0.6608905 :EIG00011: -0.5037456 -0.5037456 -0.4789176 -0.4687170 -0.4687170 :EIG00016: -0.3802031 -0.2202152 -0.1127773 0.2688666 0.3089602 :EIG00021: 0.3140543 0.3301308 0.3301308 0.3445761 0.3445761 :EIG00026: 0.3574756 0.4022641 0.4069993 0.4069993 0.4517140 :EIG00031: 0.4517140 0.5191329 0.5518727 0.5822212 0.5868222 :EIG00036: 0.5868222 0.6065470 0.7365505 0.7878999 0.8012419 :EIG00041: 0.8012419 0.8121598 0.8758571 0.8795460 0.8887211 :EIG00046: 0.8887211 0.8983186 0.8983186 0.9000777 0.9017674 :EIG00051: 0.9101452 0.9101452 0.9148201 0.9188748 0.9234456 :EIG00056: 0.9234456 0.9544988 0.9732897 0.9995621 1.0322185 :EIG00061: 1.0551812 1.0894655 1.1237994 1.1237994 1.1243688 :EIG00066: 1.1298041 1.1298041 1.2247704 1.2978175 1.2978175 :EIG00071: 1.3101163 1.3894635 1.4506603 1.4506603 1.4804640 :EIG00076: 1.5034257 1.5181813 1.5726828 1.6783036 1.6783036 :EIG00081: 1.7023174 1.7505549 1.7505549 1.9064868 1.9473956 :EIG00086: 1.9473956 1.9628349 1.9911281 1.9911281 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383831 0.449691 2.00000000 :BAN00029: 29 0.402288 0.452532 2.00000000 :BAN00030: 30 0.424968 0.463714 2.00000000 :BAN00031: 31 0.451714 0.479573 2.00000000 :BAN00032: 32 0.466188 0.525102 2.00000000 :BAN00033: 33 0.492467 0.551873 2.00000000 :BAN00034: 34 0.494819 0.587221 1.99766473 :BAN00035: 35 0.523001 0.587221 1.99496474 :BAN00036: 36 0.531995 0.600321 1.77789488 :BAN00037: 37 0.551561 0.708642 0.12219395 :BAN00038: 38 0.553251 0.738227 0.10728169 :BAN00039: 39 0.629288 0.789139 0.00000000 :BAN00040: 40 0.629709 0.801242 0.00000000 :BAN00041: 41 0.792173 0.876297 0.00000000 :BAN00042: 42 0.812160 0.877594 0.00000000 :BAN00043: 43 0.856399 0.883629 0.00000000 Energy to separate low and high energystates: 0.16567 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1166 0.0246 2.0954 4.2792 0.0000 1.2495 1.3120 1.0693 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3155 0.4109 6.0267 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.617721 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0287 -0.1473 0.0176 -0.3369 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.445501 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 4.4928 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3113 0.3252 0.0162 0.3683 0.0041 0.3561 :VZZ003: EFG INSIDE SPHERE 3 = 1.304088 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4834 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.981725 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382660479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212057734 Ry :2S 001: 2S -59.139349303 Ry :2PP001: 2P* -50.841350072 Ry :2P 001: 2P -49.923943666 Ry :3S 001: 3S -5.803615607 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.505 0.000 0.000 -399.505 :1S 002: 1S -152.082940594 Ry :2S 002: 2S -11.711619101 Ry :2PP002: 2P* -8.117034690 Ry :2P 002: 2P -8.049716919 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508450675 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.241 0.000 0.000 -792.241 :1S 004: 1S -2844.632563584 Ry :2S 004: 2S -451.616750376 Ry :2PP004: 2P* -425.831053534 Ry :2P 004: 2P -395.465702509 Ry :3S 004: 3S -95.621640443 Ry :3PP004: 3P* -84.755678490 Ry :3P 004: 3P -78.837196317 Ry :3DD004: 3D* -59.815350064 Ry :3D 004: 3D -58.549192399 Ry :4S 004: 4S -18.327754872 Ry :4PP004: 4P* -14.330964997 Ry :4P 004: 4P -13.073226159 Ry :4DD004: 4D* -6.524883188 Ry :4D 004: 4D -6.306779977 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173005 0.000000 14883.137926 14889.310930 :RTO002: 2 12.233213 0.000000 2355.955037 2368.188250 :RTO003: 3 15.205391 0.000000 304.047059 319.252449 :RTO004: 4 321.395349 0.000000 350518.779929 350840.175278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188938 :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 = 0.0010577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0010577 for atom 1 spin 1) 0.0003623 :BIG check (qbig,qrms,qtot) 0.353D-03 0.385D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74013 DISTAN 0.959D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.593D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9333 Expected 0.1558 Next 0.1357 All 0.9247 :INFO : Bounds 0.689D-01 0.200D+00 0.737D+00 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 0.933 PRED 0.156 NEXT 0.136 :INFO : DMIXM and Projections 0.689D-01 0.136D+00 :DIRP : |BROYD|= 0.418D-03 |PRATT|= 0.256D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.108D-02 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.484 0.000 0.000 44.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.603 0.000 0.000 127.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.603000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51685E+00 :EFG001: EFG = 1.42046 *10**21 V / m**2 V20 TOT/SRF= 1.23015 -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 -0.71023 0.00000 0.00000 -0.71023 0.00000 0.00000 0.00000 -0.71023 0.00000 0.00000 -0.71023 0.00000 0.00000 0.00000 1.42046 0.00000 0.00000 1.42046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33815E+00 :EFG002: EFG = -0.54633 *10**21 V / m**2 V20 TOT/SRF= -0.47314 -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 0.27317 0.00000 0.00000 0.27317 0.00000 0.00000 0.00000 0.27317 0.00000 0.00000 0.27317 0.00000 0.00000 0.00000 -0.54633 0.00000 0.00000 -0.54633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22560 *10**21 V / m**2 V20 TOT/SRF= 1.06140 -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 -0.61280 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 = 0.10367E+00 :EFG004: EFG = 0.99233 *10**21 V / m**2 V20 TOT/SRF= 0.85938 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49616 0.00000 0.00000 -0.49616 0.00000 0.00000 0.00000 -0.49616 0.00000 0.00000 -0.49616 0.00000 0.00000 0.00000 0.99233 0.00000 0.00000 0.99233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.754 0.000 0.000 443.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.459 0.000 0.000 919.459 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826439E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748999E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126813E-02 :DEN : DENSITY INTEGRALS = -15949.631202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20948 -0.39504 -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 0.35850 1.00365 -0.64515 v5,v5c,v5x 0.35850 1.00365 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170073 -3.3170073 -3.3119011 -3.3119011 -3.3020994 :EIG00006: -3.3009502 -1.6920426 -1.6745980 -0.7684692 -0.6609125 :EIG00011: -0.5037564 -0.5037564 -0.4789218 -0.4687270 -0.4687270 :EIG00016: -0.3802089 -0.2201981 -0.1127659 0.2688639 0.3089650 :EIG00021: 0.3140342 0.3301156 0.3301156 0.3445833 0.3445833 :EIG00026: 0.3574782 0.4022884 0.4070104 0.4070104 0.4516951 :EIG00031: 0.4516951 0.5191281 0.5518916 0.5822148 0.5868284 :EIG00036: 0.5868284 0.6065643 0.7365505 0.7878950 0.8012413 :EIG00041: 0.8012413 0.8121567 0.8758728 0.8795410 0.8887166 :EIG00046: 0.8887166 0.8983175 0.8983175 0.9000750 0.9017662 :EIG00051: 0.9101445 0.9101445 0.9148271 0.9188717 0.9234416 :EIG00056: 0.9234416 0.9544876 0.9732903 0.9995545 1.0322176 :EIG00061: 1.0551704 1.0894669 1.1238041 1.1238041 1.1243612 :EIG00066: 1.1298055 1.1298055 1.2247665 1.2978160 1.2978160 :EIG00071: 1.3101104 1.3894690 1.4506637 1.4506637 1.4804772 :EIG00076: 1.5034383 1.5181857 1.5726792 1.6783111 1.6783111 :EIG00081: 1.7023336 1.7505484 1.7505484 1.9064884 1.9473928 :EIG00086: 1.9473928 1.9628395 1.9911352 1.9911352 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383841 0.449702 2.00000000 :BAN00029: 29 0.402312 0.452522 2.00000000 :BAN00030: 30 0.424971 0.463697 2.00000000 :BAN00031: 31 0.451695 0.479587 2.00000000 :BAN00032: 32 0.466193 0.525097 2.00000000 :BAN00033: 33 0.492467 0.551892 2.00000000 :BAN00034: 34 0.494827 0.587227 1.99764927 :BAN00035: 35 0.523010 0.587227 1.99492395 :BAN00036: 36 0.531995 0.600314 1.77804005 :BAN00037: 37 0.551574 0.708643 0.12214838 :BAN00038: 38 0.553262 0.738228 0.10723834 :BAN00039: 39 0.629297 0.789137 0.00000000 :BAN00040: 40 0.629718 0.801241 0.00000000 :BAN00041: 41 0.792172 0.876292 0.00000000 :BAN00042: 42 0.812157 0.877590 0.00000000 :BAN00043: 43 0.856396 0.883627 0.00000000 Energy to separate low and high energystates: 0.16569 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08495 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1166 0.0246 2.0954 4.2792 0.0000 1.2496 1.3120 1.0692 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1870 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3155 0.4109 6.0267 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.609866 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.445945 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 1.4798 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 -0.6656 0.1815 -0.5477 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3683 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303988 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6657 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3487 0.3604 0.3454 0.1564 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.980513 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999987 :SUM : SUM OF EIGENVALUES = -40.382815021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212106363 Ry :2S 001: 2S -59.139389183 Ry :2PP001: 2P* -50.841391678 Ry :2P 001: 2P -49.923985110 Ry :3S 001: 3S -5.803617787 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.398 0.000 0.000 -399.398 :1S 002: 1S -152.082951783 Ry :2S 002: 2S -11.711626592 Ry :2PP002: 2P* -8.117042445 Ry :2P 002: 2P -8.049724652 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508472094 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 -2844.632539583 Ry :2S 004: 2S -451.616729528 Ry :2PP004: 2P* -425.831031983 Ry :2P 004: 2P -395.465681206 Ry :3S 004: 3S -95.621626458 Ry :3PP004: 3P* -84.755664149 Ry :3P 004: 3P -78.837182373 Ry :3DD004: 3D* -59.815335097 Ry :3D 004: 3D -58.549177565 Ry :4S 004: 4S -18.327750982 Ry :4PP004: 4P* -14.330961492 Ry :4P 004: 4P -13.073223214 Ry :4DD004: 4D* -6.524881278 Ry :4D 004: 4D -6.306778247 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172883 0.000000 14883.138313 14889.311196 :RTO002: 2 12.233271 0.000000 2355.955120 2368.188391 :RTO003: 3 15.205412 0.000000 304.047053 319.252466 :RTO004: 4 321.394936 0.000000 350518.778458 350840.173394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188382 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188835 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002022 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000397 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000774 :DIS : CHARGE DISTANCE ( 0.0009153 for atom 1 spin 1) 0.0003087 :BIG check (qbig,qrms,qtot) 0.305D-03 0.333D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74029 DISTAN 0.845D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.198D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.8857 Expected 0.1357 Next 0.1321 All 0.8893 :INFO : Bounds 0.774D-01 0.200D+00 0.757D+00 0.774D-01 :DIRM : MEMORY 8/8 RESCALE 3.575 RED 0.886 PRED 0.136 NEXT 0.132 :INFO : DMIXM and Projections 0.774D-01 0.132D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.253D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.108D-02 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188760 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.356 0.000 0.000 44.356 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 44.356 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 44.356000000 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 -------- --------- :ITE300:300. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51688E+00 :EFG001: EFG = 1.43024 *10**21 V / m**2 V20 TOT/SRF= 1.23863 -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 -0.71512 0.00000 0.00000 -0.71512 0.00000 0.00000 0.00000 -0.71512 0.00000 0.00000 -0.71512 0.00000 0.00000 0.00000 1.43024 0.00000 0.00000 1.43024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.54667 *10**21 V / m**2 V20 TOT/SRF= -0.47343 -0.04988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27333 0.00000 0.00000 0.27333 0.00000 0.00000 0.00000 0.27333 0.00000 0.00000 0.27333 0.00000 0.00000 0.00000 -0.54667 0.00000 0.00000 -0.54667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66558E+00 :EFG003: EFG = 1.22563 *10**21 V / m**2 V20 TOT/SRF= 1.06143 -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 -0.61281 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 = 0.10366E+00 :EFG004: EFG = 0.99168 *10**21 V / m**2 V20 TOT/SRF= 0.85882 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49584 0.00000 0.00000 -0.49584 0.00000 0.00000 0.00000 -0.49584 0.00000 0.00000 -0.49584 0.00000 0.00000 0.00000 0.99168 0.00000 0.00000 0.99168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.612 0.000 0.000 443.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.057 0.000 0.000 919.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826912E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126830E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126830E-02 :DEN : DENSITY INTEGRALS = -15949.630142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22446 -0.39501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61822 0.22446 -0.84269 v5,v5c,v5x -1.20944 -0.39501 -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 0.35850 1.00365 -0.64515 v5,v5c,v5x 0.35850 1.00365 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170021 -3.3170021 -3.3118960 -3.3118960 -3.3021210 :EIG00006: -3.3009719 -1.6920534 -1.6746085 -0.7684864 -0.6609335 :EIG00011: -0.5037693 -0.5037693 -0.4789289 -0.4687394 -0.4687394 :EIG00016: -0.3802167 -0.2201841 -0.1127560 0.2688599 0.3089682 :EIG00021: 0.3140148 0.3301004 0.3301004 0.3445879 0.3445879 :EIG00026: 0.3574788 0.4023069 0.4070188 0.4070188 0.4516765 :EIG00031: 0.4516765 0.5191204 0.5519050 0.5822067 0.5868309 :EIG00036: 0.5868309 0.6065761 0.7365494 0.7878879 0.8012394 :EIG00041: 0.8012394 0.8121508 0.8758841 0.8795311 0.8887072 :EIG00046: 0.8887072 0.8983114 0.8983114 0.9000674 0.9017606 :EIG00051: 0.9101382 0.9101382 0.9148311 0.9188639 0.9234324 :EIG00056: 0.9234324 0.9544753 0.9732857 0.9995454 1.0322131 :EIG00061: 1.0551583 1.0894658 1.1238066 1.1238066 1.1243535 :EIG00066: 1.1298043 1.1298043 1.2247611 1.2978132 1.2978132 :EIG00071: 1.3101033 1.3894721 1.4506651 1.4506651 1.4804878 :EIG00076: 1.5034491 1.5181893 1.5726743 1.6783159 1.6783159 :EIG00081: 1.7023458 1.7505412 1.7505412 1.9064878 1.9473893 :EIG00086: 1.9473893 1.9628419 1.9911396 1.9911396 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383831 0.449709 2.00000000 :BAN00029: 29 0.402331 0.452511 2.00000000 :BAN00030: 30 0.424973 0.463681 2.00000000 :BAN00031: 31 0.451677 0.479596 2.00000000 :BAN00032: 32 0.466195 0.525089 2.00000000 :BAN00033: 33 0.492466 0.551905 2.00000000 :BAN00034: 34 0.494830 0.587230 1.99763680 :BAN00035: 35 0.523015 0.587230 1.99489095 :BAN00036: 36 0.531994 0.600307 1.77816733 :BAN00037: 37 0.551583 0.708642 0.12210678 :BAN00038: 38 0.553268 0.738227 0.10719813 :BAN00039: 39 0.629302 0.789134 0.00000000 :BAN00040: 40 0.629723 0.801239 0.00000000 :BAN00041: 41 0.792169 0.876282 0.00000000 :BAN00042: 42 0.812151 0.877582 0.00000000 :BAN00043: 43 0.856389 0.883619 0.00000000 Energy to separate low and high energystates: 0.16571 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08494 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1167 0.0246 2.0954 4.2792 0.0000 1.2497 1.3119 1.0692 2.4859 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3154 0.4110 6.0268 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.602559 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.446314 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3252 0.0162 0.3683 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303890 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 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.979449 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383131567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212150375 Ry :2S 001: 2S -59.139427393 Ry :2PP001: 2P* -50.841431187 Ry :2P 001: 2P -49.924024495 Ry :3S 001: 3S -5.803623588 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.361 0.000 0.000 -399.361 :1S 002: 1S -152.082956847 Ry :2S 002: 2S -11.711630743 Ry :2PP002: 2P* -8.117046664 Ry :2P 002: 2P -8.049728859 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508492379 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.397 0.000 0.000 -791.397 :1S 004: 1S -2844.632526510 Ry :2S 004: 2S -451.616718975 Ry :2PP004: 2P* -425.831020843 Ry :2P 004: 2P -395.465670272 Ry :3S 004: 3S -95.621621833 Ry :3PP004: 3P* -84.755659219 Ry :3P 004: 3P -78.837177782 Ry :3DD004: 3D* -59.815329613 Ry :3D 004: 3D -58.549172196 Ry :4S 004: 4S -18.327754628 Ry :4PP004: 4P* -14.330965420 Ry :4P 004: 4P -13.073227566 Ry :4DD004: 4D* -6.524886347 Ry :4D 004: 4D -6.306783447 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172788 0.000000 14883.138816 14889.311604 :RTO002: 2 12.233304 0.000000 2355.955163 2368.188467 :RTO003: 3 15.205430 0.000000 304.047048 319.252478 :RTO004: 4 321.394759 0.000000 350518.777281 350840.172039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188630 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188760 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0007760 for atom 1 spin 1) 0.0002615 :BIG check (qbig,qrms,qtot) 0.259D-03 0.283D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74033 DISTAN 0.740D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.461D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.8747 Expected 0.1321 Next 0.0943 All 0.8743 :INFO : Bounds 0.886D-01 0.200D+00 0.106D+01 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 3.556 RED 0.875 PRED 0.132 NEXT 0.094 :INFO : DMIXM and Projections 0.886D-01 0.943D-01 :DIRP : |BROYD|= 0.677D-03 |PRATT|= 0.251D-03 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.108D-02 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.251 0.000 0.000 44.251 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 44.251 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 44.251000000 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 -------- --------- :ITE301:301. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51691E+00 :EFG001: EFG = 1.42965 *10**21 V / m**2 V20 TOT/SRF= 1.23811 -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 -0.71483 0.00000 0.00000 -0.71483 0.00000 0.00000 0.00000 -0.71483 0.00000 0.00000 -0.71483 0.00000 0.00000 0.00000 1.42965 0.00000 0.00000 1.42965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.54355 *10**21 V / m**2 V20 TOT/SRF= -0.47073 -0.04984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27177 0.00000 0.00000 0.27177 0.00000 0.00000 0.00000 0.27177 0.00000 0.00000 0.27177 0.00000 0.00000 0.00000 -0.54355 0.00000 0.00000 -0.54355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66555E+00 :EFG003: EFG = 1.22545 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -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 -0.61273 0.00000 0.00000 -0.61273 0.00000 0.00000 0.00000 -0.61273 0.00000 0.00000 -0.61273 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 = 0.10363E+00 :EFG004: EFG = 0.99478 *10**21 V / m**2 V20 TOT/SRF= 0.86151 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49739 0.00000 0.00000 -0.49739 0.00000 0.00000 0.00000 -0.49739 0.00000 0.00000 -0.49739 0.00000 0.00000 0.00000 0.99478 0.00000 0.00000 0.99478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.687 0.000 0.000 443.687 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 917.776 0.000 0.000 917.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2828225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2828225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126859E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126859E-02 :DEN : DENSITY INTEGRALS = -15949.626773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22444 -0.39497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61824 0.22444 -0.84268 v5,v5c,v5x -1.20941 -0.39497 -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 0.35850 1.00365 -0.64515 v5,v5c,v5x 0.35850 1.00365 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170104 -3.3170104 -3.3119045 -3.3119045 -3.3021428 :EIG00006: -3.3009938 -1.6920835 -1.6746386 -0.7685129 -0.6609597 :EIG00011: -0.5037992 -0.5037992 -0.4789532 -0.4687695 -0.4687695 :EIG00016: -0.3802369 -0.2201769 -0.1127521 0.2688470 0.3089656 :EIG00021: 0.3139879 0.3300776 0.3300776 0.3445888 0.3445888 :EIG00026: 0.3574716 0.4023136 0.4070227 0.4070227 0.4516517 :EIG00031: 0.4516517 0.5191084 0.5519053 0.5821934 0.5868287 :EIG00036: 0.5868287 0.6065734 0.7365400 0.7878693 0.8012322 :EIG00041: 0.8012322 0.8121302 0.8758834 0.8794997 0.8886763 :EIG00046: 0.8886763 0.8982834 0.8982834 0.9000376 0.9017358 :EIG00051: 0.9101090 0.9101090 0.9148245 0.9188351 0.9234010 :EIG00056: 0.9234010 0.9544490 0.9732629 0.9995226 1.0321944 :EIG00061: 1.0551316 1.0894559 1.1237995 1.1237995 1.1243373 :EIG00066: 1.1297916 1.1297916 1.2247454 1.2978015 1.2978015 :EIG00071: 1.3100874 1.3894647 1.4506557 1.4506557 1.4804914 :EIG00076: 1.5034562 1.5181871 1.5726576 1.6783131 1.6783131 :EIG00081: 1.7023487 1.7505242 1.7505242 1.9064769 1.9473779 :EIG00086: 1.9473779 1.9628375 1.9911347 1.9911347 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449711 2.00000000 :BAN00029: 29 0.402337 0.452493 2.00000000 :BAN00030: 30 0.424966 0.463657 2.00000000 :BAN00031: 31 0.451652 0.479597 2.00000000 :BAN00032: 32 0.466191 0.525076 2.00000000 :BAN00033: 33 0.492459 0.551905 2.00000000 :BAN00034: 34 0.494826 0.587228 1.99762409 :BAN00035: 35 0.523012 0.587228 1.99485466 :BAN00036: 36 0.531986 0.600294 1.77827567 :BAN00037: 37 0.551583 0.708633 0.12207608 :BAN00038: 38 0.553267 0.738218 0.10716950 :BAN00039: 39 0.629296 0.789124 0.00000000 :BAN00040: 40 0.629717 0.801232 0.00000000 :BAN00041: 41 0.792161 0.876252 0.00000000 :BAN00042: 42 0.812130 0.877555 0.00000000 :BAN00043: 43 0.856365 0.883592 0.00000000 Energy to separate low and high energystates: 0.16572 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08493 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1168 0.0246 2.0954 4.2792 0.0000 1.2498 1.3119 1.0692 2.4859 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.4003 0.3154 0.4109 6.0269 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.599063 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4331 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.446761 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3683 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303819 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446279 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3454 0.1564 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.978095 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384127417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212185349 Ry :2S 001: 2S -59.139471415 Ry :2PP001: 2P* -50.841474797 Ry :2P 001: 2P -49.924068131 Ry :3S 001: 3S -5.803639013 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 -152.082957700 Ry :2S 002: 2S -11.711641241 Ry :2PP002: 2P* -8.117056563 Ry :2P 002: 2P -8.049738770 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508509408 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.176 0.000 0.000 -790.176 :1S 004: 1S -2844.632518357 Ry :2S 004: 2S -451.616715899 Ry :2PP004: 2P* -425.831016481 Ry :2P 004: 2P -395.465666355 Ry :3S 004: 3S -95.621632204 Ry :3PP004: 3P* -84.755668915 Ry :3P 004: 3P -78.837188208 Ry :3DD004: 3D* -59.815338021 Ry :3D 004: 3D -58.549180859 Ry :4S 004: 4S -18.327780982 Ry :4PP004: 4P* -14.330992161 Ry :4P 004: 4P -13.073254969 Ry :4DD004: 4D* -6.524914561 Ry :4D 004: 4D -6.306811840 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172658 0.000000 14883.140349 14889.313006 :RTO002: 2 12.233335 0.000000 2355.955058 2368.188392 :RTO003: 3 15.205411 0.000000 304.047027 319.252439 :RTO004: 4 321.395237 0.000000 350518.775034 350840.170271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703925 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188648 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0005945 for atom 1 spin 1) 0.0002002 :BIG check (qbig,qrms,qtot) 0.198D-03 0.218D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73973 DISTAN 0.604D-03 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.360D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.7984 Expected 0.0943 Next 0.2939 All 0.7824 :INFO : Bounds 0.113D+00 0.200D+00 0.340D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 0.798 PRED 0.094 NEXT 0.294 :INFO : DMIXM and Projections 0.113D+00 0.294D+00 :DIRP : |BROYD|= 0.185D-02 |PRATT|= 0.289D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.641D-02 |PRATT|= 0.109D-02 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.147 0.000 0.000 44.147 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 44.147 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 44.147000000 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 -------- --------- :ITE302:302. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51704E+00 :EFG001: EFG = 1.45403 *10**21 V / m**2 V20 TOT/SRF= 1.25923 -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 -0.72702 0.00000 0.00000 -0.72702 0.00000 0.00000 0.00000 -0.72702 0.00000 0.00000 -0.72702 0.00000 0.00000 0.00000 1.45403 0.00000 0.00000 1.45403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.54087 *10**21 V / m**2 V20 TOT/SRF= -0.46841 -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 0.27044 0.00000 0.00000 0.27044 0.00000 0.00000 0.00000 0.27044 0.00000 0.00000 0.27044 0.00000 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22545 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -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 -0.61273 0.00000 0.00000 -0.61273 0.00000 0.00000 0.00000 -0.61273 0.00000 0.00000 -0.61273 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 = 0.10358E+00 :EFG004: EFG = 0.99704 *10**21 V / m**2 V20 TOT/SRF= 0.86346 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49852 0.00000 0.00000 -0.49852 0.00000 0.00000 0.00000 -0.49852 0.00000 0.00000 -0.49852 0.00000 0.00000 0.00000 0.99704 0.00000 0.00000 0.99704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.522 0.000 0.000 443.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.761 0.000 0.000 914.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749631E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126967E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126967E-02 :DEN : DENSITY INTEGRALS = -15949.619612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20928 -0.39485 -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 0.35850 1.00366 -0.64516 v5,v5c,v5x 0.35850 1.00366 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170248 -3.3170248 -3.3119195 -3.3119195 -3.3022273 :EIG00006: -3.3010785 -1.6921441 -1.6746989 -0.7685752 -0.6610263 :EIG00011: -0.5038639 -0.5038639 -0.4789978 -0.4688337 -0.4688337 :EIG00016: -0.3802752 -0.2201405 -0.1127326 0.2688235 0.3089641 :EIG00021: 0.3139203 0.3300236 0.3300236 0.3445961 0.3445961 :EIG00026: 0.3574653 0.4023540 0.4070430 0.4070430 0.4515900 :EIG00031: 0.4515900 0.5190687 0.5519232 0.5821517 0.5868263 :EIG00036: 0.5868263 0.6065823 0.7365255 0.7878277 0.8012120 :EIG00041: 0.8012120 0.8120907 0.8758978 0.8794403 0.8886174 :EIG00046: 0.8886174 0.8982354 0.8982354 0.8999838 0.9016922 :EIG00051: 0.9100593 0.9100593 0.9148250 0.9187826 0.9233420 :EIG00056: 0.9233420 0.9543896 0.9732252 0.9994743 1.0321619 :EIG00061: 1.0550723 1.0894427 1.1237960 1.1237960 1.1243005 :EIG00066: 1.1297754 1.1297754 1.2247122 1.2977812 1.2977812 :EIG00071: 1.3100547 1.3894602 1.4506455 1.4506455 1.4805144 :EIG00076: 1.5034877 1.5181884 1.5726258 1.6783226 1.6783226 :EIG00081: 1.7023771 1.7504885 1.7504885 1.9064596 1.9473548 :EIG00086: 1.9473548 1.9628388 1.9911392 1.9911392 ******************************************************** :KPT : NUMBER 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 0.449731 2.00000000 :BAN00029: 29 0.402378 0.452455 2.00000000 :BAN00030: 30 0.424966 0.463600 2.00000000 :BAN00031: 31 0.451590 0.479611 2.00000000 :BAN00032: 32 0.466184 0.525035 2.00000000 :BAN00033: 33 0.492440 0.551923 2.00000000 :BAN00034: 34 0.494820 0.587226 1.99760087 :BAN00035: 35 0.523011 0.587226 1.99469831 :BAN00036: 36 0.531965 0.600255 1.77871376 :BAN00037: 37 0.551596 0.708613 0.12194407 :BAN00038: 38 0.553273 0.738204 0.10704299 :BAN00039: 39 0.629288 0.789099 0.00000000 :BAN00040: 40 0.629709 0.801212 0.00000000 :BAN00041: 41 0.792137 0.876194 0.00000000 :BAN00042: 42 0.812091 0.877504 0.00000000 :BAN00043: 43 0.856318 0.883542 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65272 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1170 0.0246 2.0953 4.2791 0.0000 1.2501 1.3118 1.0691 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2535 0.4002 0.3154 0.4109 6.0271 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.580020 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6654 0.4112 0.0982 0.5002 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.448339 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3251 0.0162 0.3684 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303555 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3454 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.974015 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386230809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8363416685 = 26.1633595728 sum_i Sigma_oo(i)*n(i)/2= 81.8069827327 *n/2= 81.7992252185 :EORB -0.582533188362 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212352619 Ry :2S 001: 2S -59.139641030 Ry :2PP001: 2P* -50.841646547 Ry :2P 001: 2P -49.924239653 Ry :3S 001: 3S -5.803685997 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.770 0.000 0.000 -399.770 :1S 002: 1S -152.082996744 Ry :2S 002: 2S -11.711688499 Ry :2PP002: 2P* -8.117103387 Ry :2P 002: 2P -8.049785568 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508549172 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.229 0.000 0.000 -787.229 :1S 004: 1S -2844.632463670 Ry :2S 004: 2S -451.616676287 Ry :2PP004: 2P* -425.830973279 Ry :2P 004: 2P -395.465624407 Ry :3S 004: 3S -95.621628234 Ry :3PP004: 3P* -84.755663147 Ry :3P 004: 3P -78.837184376 Ry :3DD004: 3D* -59.815328942 Ry :3D 004: 3D -58.549172451 Ry :4S 004: 4S -18.327820038 Ry :4PP004: 4P* -14.331032404 Ry :4P 004: 4P -13.073297136 Ry :4DD004: 4D* -6.524959530 Ry :4D 004: 4D -6.306857367 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172207 0.000000 14883.143523 14889.315730 :RTO002: 2 12.233567 0.000000 2355.955055 2368.188622 :RTO003: 3 15.205373 0.000000 304.046973 319.252346 :RTO004: 4 321.395577 0.000000 350518.768522 350840.164099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188868 :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= 12.7294292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000645 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001048 :DIS : CHARGE DISTANCE ( 0.0001048 for atom 4 spin 1) 0.0000628 :BIG check (qbig,qrms,qtot) 0.349D-04 0.495D-04 0.628D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73920 DISTAN 0.337D-03 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.765D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.150D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.4225 Expected 0.2939 Next 0.7764 All 0.2471 :INFO : Bounds 0.226D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 0.422 PRED 0.294 NEXT 0.776 :INFO : DMIXM and Projections 0.129D+00 0.776D+00 :DIRP : |BROYD|= 0.327D-03 |PRATT|= 0.167D-03 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.777D-03 |PRATT|= 0.304D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188812 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.519775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.752 0.000 0.000 43.752 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 43.752 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 43.752000000 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 -------- --------- :ITE303:303. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.45269 *10**21 V / m**2 V20 TOT/SRF= 1.25806 -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 -0.72634 0.00000 0.00000 -0.72634 0.00000 0.00000 0.00000 -0.72634 0.00000 0.00000 -0.72634 0.00000 0.00000 0.00000 1.45269 0.00000 0.00000 1.45269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53944 *10**21 V / m**2 V20 TOT/SRF= -0.46717 -0.04975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26972 0.00000 0.00000 0.26972 0.00000 0.00000 0.00000 0.26972 0.00000 0.00000 0.26972 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22579 *10**21 V / m**2 V20 TOT/SRF= 1.06157 -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 -0.61290 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 = 0.10359E+00 :EFG004: EFG = 0.99279 *10**21 V / m**2 V20 TOT/SRF= 0.85978 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49639 0.00000 0.00000 -0.49639 0.00000 0.00000 0.00000 -0.49639 0.00000 0.00000 -0.49639 0.00000 0.00000 0.00000 0.99279 0.00000 0.00000 0.99279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.300 0.000 0.000 443.300 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 915.731 0.000 0.000 915.731 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749583E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126965E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126965E-02 :DEN : DENSITY INTEGRALS = -15949.617471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20929 -0.39487 -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 0.35850 1.00367 -0.64516 v5,v5c,v5x 0.35850 1.00367 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170283 -3.3170283 -3.3119230 -3.3119230 -3.3022232 :EIG00006: -3.3010743 -1.6921350 -1.6746898 -0.7685658 -0.6610175 :EIG00011: -0.5038541 -0.5038541 -0.4789902 -0.4688239 -0.4688239 :EIG00016: -0.3802702 -0.2201488 -0.1127430 0.2688247 0.3089571 :EIG00021: 0.3139291 0.3300310 0.3300310 0.3445907 0.3445907 :EIG00026: 0.3574644 0.4023463 0.4070364 0.4070364 0.4515981 :EIG00031: 0.4515981 0.5190675 0.5519180 0.5821488 0.5868232 :EIG00036: 0.5868232 0.6065760 0.7365226 0.7878307 0.8012069 :EIG00041: 0.8012069 0.8120929 0.8758943 0.8794447 0.8886211 :EIG00046: 0.8886211 0.8982388 0.8982388 0.8999874 0.9016933 :EIG00051: 0.9100625 0.9100625 0.9148252 0.9187848 0.9233454 :EIG00056: 0.9233454 0.9543979 0.9732259 0.9994780 1.0321612 :EIG00061: 1.0550797 1.0894437 1.1237934 1.1237934 1.1243005 :EIG00066: 1.1297771 1.1297771 1.2247144 1.2977800 1.2977800 :EIG00071: 1.3100575 1.3894595 1.4506440 1.4506440 1.4805067 :EIG00076: 1.5034799 1.5181814 1.5726270 1.6783205 1.6783205 :EIG00081: 1.7023740 1.7504901 1.7504901 1.9064587 1.9473537 :EIG00086: 1.9473537 1.9628381 1.9911375 1.9911375 ******************************************************** :KPT : NUMBER 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 0.449727 2.00000000 :BAN00029: 29 0.402370 0.452459 2.00000000 :BAN00030: 30 0.424963 0.463607 2.00000000 :BAN00031: 31 0.451598 0.479606 2.00000000 :BAN00032: 32 0.466180 0.525034 2.00000000 :BAN00033: 33 0.492436 0.551918 2.00000000 :BAN00034: 34 0.494817 0.587223 1.99760095 :BAN00035: 35 0.523008 0.587223 1.99469514 :BAN00036: 36 0.531962 0.600252 1.77870770 :BAN00037: 37 0.551591 0.708609 0.12194786 :BAN00038: 38 0.553269 0.738201 0.10704835 :BAN00039: 39 0.629284 0.789096 0.00000000 :BAN00040: 40 0.629704 0.801207 0.00000000 :BAN00041: 41 0.792132 0.876198 0.00000000 :BAN00042: 42 0.812093 0.877508 0.00000000 :BAN00043: 43 0.856321 0.883545 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1215 0.0246 2.0954 4.2790 0.0000 1.2496 1.3171 1.0697 2.4852 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0316 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.731973 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6826 0.0994 0.0103 0.5621 1.1205 0.0000 0.0167 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6651 0.4114 0.0980 0.4999 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.407843 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418655 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308074 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445824 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2881 0.3483 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.002290 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.386260416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212333103 Ry :2S 001: 2S -59.139626421 Ry :2PP001: 2P* -50.841631044 Ry :2P 001: 2P -49.924224231 Ry :3S 001: 3S -5.803686259 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.552 0.000 0.000 -399.552 :1S 002: 1S -152.083031446 Ry :2S 002: 2S -11.711711430 Ry :2PP002: 2P* -8.117127189 Ry :2P 002: 2P -8.049809327 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508548564 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.181 0.000 0.000 -788.181 :1S 004: 1S -2844.632513532 Ry :2S 004: 2S -451.616718936 Ry :2PP004: 2P* -425.831017590 Ry :2P 004: 2P -395.465668135 Ry :3S 004: 3S -95.621654792 Ry :3PP004: 3P* -84.755690522 Ry :3P 004: 3P -78.837210867 Ry :3DD004: 3D* -59.815357786 Ry :3D 004: 3D -58.549200990 Ry :4S 004: 4S -18.327826304 Ry :4PP004: 4P* -14.331038023 Ry :4P 004: 4P -13.073301761 Ry :4DD004: 4D* -6.524962513 Ry :4D 004: 4D -6.306860045 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169551 0.000000 14883.143227 14889.312778 :RTO002: 2 12.232063 0.000000 2355.955150 2368.187214 :RTO003: 3 15.205307 0.000000 304.046987 319.252294 :RTO004: 4 321.391995 0.000000 350518.771521 350840.163516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7128748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8749006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017079 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186552 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188812 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001759 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003243 :DIS : CHARGE DISTANCE ( 0.0039589 for atom 1 spin 1) 0.0012708 :BIG check (qbig,qrms,qtot) 0.132D-02 0.142D-02 0.127D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73943 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.168D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.264D+01 :INFO : Block 5 0.152D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 15.7896 Expected 0.7764 Next 0.0516 All 18.3544 :INFO : Bounds 0.644D-01 0.200D+00 0.194D+01 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 15.790 PRED 0.776 NEXT 0.052 :INFO : DMIXM and Projections 0.644D-01 0.516D-01 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.366D-03 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.280D-02 ANGLE= 111.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023963 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188810 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.748 0.000 0.000 43.748 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 43.748 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 43.748000000 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 -------- --------- :ITE304:304. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51703E+00 :EFG001: EFG = 1.45486 *10**21 V / m**2 V20 TOT/SRF= 1.25995 -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 -0.72743 0.00000 0.00000 -0.72743 0.00000 0.00000 0.00000 -0.72743 0.00000 0.00000 -0.72743 0.00000 0.00000 0.00000 1.45486 0.00000 0.00000 1.45486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.54071 *10**21 V / m**2 V20 TOT/SRF= -0.46827 -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 0.27036 0.00000 0.00000 0.27036 0.00000 0.00000 0.00000 0.27036 0.00000 0.00000 0.27036 0.00000 0.00000 0.00000 -0.54071 0.00000 0.00000 -0.54071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22553 *10**21 V / m**2 V20 TOT/SRF= 1.06134 -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 -0.61277 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 1.22553 0.00000 0.00000 1.22553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10358E+00 :EFG004: EFG = 0.99591 *10**21 V / m**2 V20 TOT/SRF= 0.86249 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49796 0.00000 0.00000 -0.49796 0.00000 0.00000 0.00000 -0.49796 0.00000 0.00000 -0.49796 0.00000 0.00000 0.00000 0.99591 0.00000 0.00000 0.99591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.505 0.000 0.000 443.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.921 0.000 0.000 914.921 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749629E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126974E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126974E-02 :DEN : DENSITY INTEGRALS = -15949.618690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20928 -0.39486 -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 0.35850 1.00366 -0.64516 v5,v5c,v5x 0.35850 1.00366 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170336 -3.3170336 -3.3119283 -3.3119283 -3.3022367 :EIG00006: -3.3010878 -1.6921414 -1.6746962 -0.7685721 -0.6610232 :EIG00011: -0.5038610 -0.5038610 -0.4789953 -0.4688309 -0.4688309 :EIG00016: -0.3802733 -0.2201433 -0.1127358 0.2688233 0.3089604 :EIG00021: 0.3139233 0.3300261 0.3300261 0.3445911 0.3445911 :EIG00026: 0.3574640 0.4023469 0.4070391 0.4070391 0.4515925 :EIG00031: 0.4515925 0.5190616 0.5519154 0.5821461 0.5868197 :EIG00036: 0.5868197 0.6065739 0.7365250 0.7878268 0.8012074 :EIG00041: 0.8012074 0.8120914 0.8758931 0.8794419 0.8886187 :EIG00046: 0.8886187 0.8982368 0.8982368 0.8999852 0.9016930 :EIG00051: 0.9100605 0.9100605 0.9148247 0.9187836 0.9233432 :EIG00056: 0.9233432 0.9543921 0.9732250 0.9994757 1.0321616 :EIG00061: 1.0550746 1.0894420 1.1237955 1.1237955 1.1243010 :EIG00066: 1.1297760 1.1297760 1.2247122 1.2977811 1.2977811 :EIG00071: 1.3100551 1.3894598 1.4506451 1.4506451 1.4805109 :EIG00076: 1.5034857 1.5181865 1.5726267 1.6783213 1.6783213 :EIG00081: 1.7023754 1.7504891 1.7504891 1.9064587 1.9473545 :EIG00086: 1.9473545 1.9628384 1.9911385 1.9911385 ******************************************************** :KPT : NUMBER 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 0.449727 2.00000000 :BAN00029: 29 0.402371 0.452456 2.00000000 :BAN00030: 30 0.424962 0.463602 2.00000000 :BAN00031: 31 0.451593 0.479604 2.00000000 :BAN00032: 32 0.466177 0.525028 2.00000000 :BAN00033: 33 0.492435 0.551915 2.00000000 :BAN00034: 34 0.494813 0.587219 1.99760179 :BAN00035: 35 0.523004 0.587219 1.99470478 :BAN00036: 36 0.531959 0.600250 1.77871557 :BAN00037: 37 0.551591 0.708609 0.12193993 :BAN00038: 38 0.553268 0.738203 0.10703792 :BAN00039: 39 0.629280 0.789096 0.00000000 :BAN00040: 40 0.629701 0.801207 0.00000000 :BAN00041: 41 0.792133 0.876195 0.00000000 :BAN00042: 42 0.812091 0.877505 0.00000000 :BAN00043: 43 0.856319 0.883542 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1216 0.0245 2.0954 4.2790 0.0000 1.2496 1.3171 1.0696 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0317 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.729372 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6826 0.0994 0.0103 0.5621 1.1205 0.0000 0.0167 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6650 0.4114 0.0980 0.4999 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.407645 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418653 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308074 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445826 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2881 0.3483 0.3602 0.3458 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.002077 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.386520752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212362863 Ry :2S 001: 2S -59.139651652 Ry :2PP001: 2P* -50.841657138 Ry :2P 001: 2P -49.924250246 Ry :3S 001: 3S -5.803695160 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.751 0.000 0.000 -399.751 :1S 002: 1S -152.083004865 Ry :2S 002: 2S -11.711694289 Ry :2PP002: 2P* -8.117109345 Ry :2P 002: 2P -8.049791516 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508547259 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.387 0.000 0.000 -787.387 :1S 004: 1S -2844.632473936 Ry :2S 004: 2S -451.616685013 Ry :2PP004: 2P* -425.830982357 Ry :2P 004: 2P -395.465633361 Ry :3S 004: 3S -95.621633560 Ry :3PP004: 3P* -84.755668646 Ry :3P 004: 3P -78.837189687 Ry :3DD004: 3D* -59.815334751 Ry :3D 004: 3D -58.549178195 Ry :4S 004: 4S -18.327820994 Ry :4PP004: 4P* -14.331033214 Ry :4P 004: 4P -13.073297726 Ry :4DD004: 4D* -6.524959745 Ry :4D 004: 4D -6.306857514 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169537 0.000000 14883.143531 14889.313068 :RTO002: 2 12.231998 0.000000 2355.955077 2368.187076 :RTO003: 3 15.205290 0.000000 304.046975 319.252266 :RTO004: 4 321.391862 0.000000 350518.769162 350840.161024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7128052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8749754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9016684 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186534 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023963 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188810 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006676 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001803 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003158 :DIS : CHARGE DISTANCE ( 0.0040431 for atom 1 spin 1) 0.0013017 :BIG check (qbig,qrms,qtot) 0.135D-02 0.145D-02 0.130D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73926 DISTAN 0.150D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.172D-01 % :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.267D+01 :INFO : Block 5 0.153D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0269 Expected 0.0516 Next 0.0249 All 1.0240 :INFO : Bounds 0.629D-01 0.200D+00 0.401D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 1.027 PRED 0.052 NEXT 0.025 :INFO : DMIXM and Projections 0.629D-01 0.249D-01 :DIRP : |BROYD|= 0.664D-03 |PRATT|= 0.375D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.281D-02 ANGLE= 70.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188790 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.754 0.000 0.000 43.754 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 43.754 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 43.754000000 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 -------- --------- :ITE305:305. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51703E+00 :EFG001: EFG = 1.45474 *10**21 V / m**2 V20 TOT/SRF= 1.25984 -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 -0.72737 0.00000 0.00000 -0.72737 0.00000 0.00000 0.00000 -0.72737 0.00000 0.00000 -0.72737 0.00000 0.00000 0.00000 1.45474 0.00000 0.00000 1.45474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.53780 *10**21 V / m**2 V20 TOT/SRF= -0.46575 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26890 0.00000 0.00000 0.26890 0.00000 0.00000 0.00000 0.26890 0.00000 0.00000 0.26890 0.00000 0.00000 0.00000 -0.53780 0.00000 0.00000 -0.53780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22618 *10**21 V / m**2 V20 TOT/SRF= 1.06190 -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 -0.61309 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 1.22618 0.00000 0.00000 1.22618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98801 *10**21 V / m**2 V20 TOT/SRF= 0.85564 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49400 0.00000 0.00000 -0.49400 0.00000 0.00000 0.00000 -0.49400 0.00000 0.00000 -0.49400 0.00000 0.00000 0.00000 0.98801 0.00000 0.00000 0.98801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.863 0.000 0.000 442.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.604 0.000 0.000 916.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749517E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749517E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126951E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126951E-02 :DEN : DENSITY INTEGRALS = -15949.616177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20927 -0.39485 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170106 -3.3170106 -3.3119053 -3.3119053 -3.3022091 :EIG00006: -3.3010602 -1.6921310 -1.6746855 -0.7685654 -0.6610196 :EIG00011: -0.5038506 -0.5038506 -0.4789864 -0.4688201 -0.4688201 :EIG00016: -0.3802690 -0.2201469 -0.1127462 0.2688262 0.3089559 :EIG00021: 0.3139277 0.3300308 0.3300308 0.3445961 0.3445961 :EIG00026: 0.3574675 0.4023616 0.4070398 0.4070398 0.4515974 :EIG00031: 0.4515974 0.5190766 0.5519358 0.5821516 0.5868342 :EIG00036: 0.5868342 0.6065924 0.7365192 0.7878338 0.8012081 :EIG00041: 0.8012081 0.8120927 0.8759068 0.8794455 0.8886218 :EIG00046: 0.8886218 0.8982404 0.8982404 0.8999884 0.9016926 :EIG00051: 0.9100641 0.9100641 0.9148290 0.9187842 0.9233463 :EIG00056: 0.9233463 0.9543993 0.9732275 0.9994769 1.0321601 :EIG00061: 1.0550804 1.0894472 1.1237927 1.1237927 1.1242957 :EIG00066: 1.1297792 1.1297792 1.2247157 1.2977777 1.2977777 :EIG00071: 1.3100579 1.3894618 1.4506441 1.4506441 1.4805087 :EIG00076: 1.5034781 1.5181769 1.5726247 1.6783230 1.6783230 :EIG00081: 1.7023810 1.7504882 1.7504882 1.9064595 1.9473513 :EIG00086: 1.9473513 1.9628399 1.9911391 1.9911391 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383783 0.449735 2.00000000 :BAN00029: 29 0.402385 0.452460 2.00000000 :BAN00030: 30 0.424972 0.463607 2.00000000 :BAN00031: 31 0.451597 0.479620 2.00000000 :BAN00032: 32 0.466190 0.525043 2.00000000 :BAN00033: 33 0.492439 0.551936 2.00000000 :BAN00034: 34 0.494831 0.587233 1.99759611 :BAN00035: 35 0.523022 0.587233 1.99464703 :BAN00036: 36 0.531971 0.600252 1.77877573 :BAN00037: 37 0.551599 0.708611 0.12193776 :BAN00038: 38 0.553277 0.738199 0.10704338 :BAN00039: 39 0.629297 0.789097 0.00000000 :BAN00040: 40 0.629718 0.801208 0.00000000 :BAN00041: 41 0.792133 0.876199 0.00000000 :BAN00042: 42 0.812093 0.877509 0.00000000 :BAN00043: 43 0.856323 0.883546 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08490 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1214 0.0246 2.0954 4.2790 0.0000 1.2496 1.3171 1.0696 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0315 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.731746 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5621 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6651 0.4114 0.0980 0.4999 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408378 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418669 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308039 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445823 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.001892 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.385847817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212306484 Ry :2S 001: 2S -59.139602281 Ry :2PP001: 2P* -50.841606447 Ry :2P 001: 2P -49.924199676 Ry :3S 001: 3S -5.803669436 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.193 0.000 0.000 -399.193 :1S 002: 1S -152.083069186 Ry :2S 002: 2S -11.711735467 Ry :2PP002: 2P* -8.117152236 Ry :2P 002: 2P -8.049834322 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508558056 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.032 0.000 0.000 -789.032 :1S 004: 1S -2844.632553968 Ry :2S 004: 2S -451.616753509 Ry :2PP004: 2P* -425.831053533 Ry :2P 004: 2P -395.465703598 Ry :3S 004: 3S -95.621676085 Ry :3PP004: 3P* -84.755712485 Ry :3P 004: 3P -78.837232112 Ry :3DD004: 3D* -59.815380966 Ry :3D 004: 3D -58.549223921 Ry :4S 004: 4S -18.327831678 Ry :4PP004: 4P* -14.331042934 Ry :4P 004: 4P -13.073305935 Ry :4DD004: 4D* -6.524965547 Ry :4D 004: 4D -6.306862860 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169514 0.000000 14883.143013 14889.312527 :RTO002: 2 12.232170 0.000000 2355.955274 2368.187444 :RTO003: 3 15.205332 0.000000 304.046999 319.252331 :RTO004: 4 321.391996 0.000000 350518.773918 350840.165914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7129812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8747737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186692 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188790 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001608 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003370 :DIS : CHARGE DISTANCE ( 0.0038543 for atom 1 spin 1) 0.0012251 :BIG check (qbig,qrms,qtot) 0.128D-02 0.138D-02 0.123D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73972 DISTAN 0.136D-02 % :CHARG: CLM CHARGE TOTAL 6.14382 DISTAN 0.163D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.271D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 0.9303 Expected 0.0249 Next 0.0255 All 0.9467 :INFO : Bounds 0.664D-01 0.200D+00 0.392D+01 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 0.930 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.664D-01 0.255D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.370D-03 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.383D-03 |PRATT|= 0.281D-02 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.670 0.000 0.000 43.670 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 43.670 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 43.670000000 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 -------- --------- :ITE306:306. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51704E+00 :EFG001: EFG = 1.45803 *10**21 V / m**2 V20 TOT/SRF= 1.26269 -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 -0.72901 0.00000 0.00000 -0.72901 0.00000 0.00000 0.00000 -0.72901 0.00000 0.00000 -0.72901 0.00000 0.00000 0.00000 1.45803 0.00000 0.00000 1.45803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53732 *10**21 V / m**2 V20 TOT/SRF= -0.46533 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26866 0.00000 0.00000 0.26866 0.00000 0.00000 0.00000 0.26866 0.00000 0.00000 0.26866 0.00000 0.00000 0.00000 -0.53732 0.00000 0.00000 -0.53732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22629 *10**21 V / m**2 V20 TOT/SRF= 1.06200 -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 -0.61315 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 = 0.10359E+00 :EFG004: EFG = 0.98631 *10**21 V / m**2 V20 TOT/SRF= 0.85417 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49315 0.00000 0.00000 -0.49315 0.00000 0.00000 0.00000 -0.49315 0.00000 0.00000 -0.49315 0.00000 0.00000 0.00000 0.98631 0.00000 0.00000 0.98631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.641 0.000 0.000 442.641 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 916.764 0.000 0.000 916.764 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749468E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749468E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126940E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126940E-02 :DEN : DENSITY INTEGRALS = -15949.616728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20925 -0.39483 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169934 -3.3169934 -3.3118881 -3.3118881 -3.3022045 :EIG00006: -3.3010556 -1.6921318 -1.6746862 -0.7685690 -0.6610245 :EIG00011: -0.5038524 -0.5038524 -0.4789871 -0.4688216 -0.4688216 :EIG00016: -0.3802700 -0.2201394 -0.1127407 0.2688281 0.3089595 :EIG00021: 0.3139230 0.3300277 0.3300277 0.3446027 0.3446027 :EIG00026: 0.3574715 0.4023788 0.4070466 0.4070466 0.4515937 :EIG00031: 0.4515937 0.5190820 0.5519542 0.5821544 0.5868430 :EIG00036: 0.5868430 0.6066105 0.7365192 0.7878345 0.8012122 :EIG00041: 0.8012122 0.8120920 0.8759201 0.8794452 0.8886217 :EIG00046: 0.8886217 0.8982408 0.8982408 0.8999884 0.9016927 :EIG00051: 0.9100649 0.9100649 0.9148320 0.9187841 0.9233465 :EIG00056: 0.9233465 0.9543968 0.9732291 0.9994753 1.0321602 :EIG00061: 1.0550780 1.0894492 1.1237947 1.1237947 1.1242933 :EIG00066: 1.1297804 1.1297804 1.2247168 1.2977776 1.2977776 :EIG00071: 1.3100570 1.3894650 1.4506463 1.4506463 1.4805154 :EIG00076: 1.5034815 1.5181785 1.5726234 1.6783257 1.6783257 :EIG00081: 1.7023887 1.7504873 1.7504873 1.9064610 1.9473513 :EIG00086: 1.9473513 1.9628415 1.9911413 1.9911413 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383783 0.449742 2.00000000 :BAN00029: 29 0.402403 0.452460 2.00000000 :BAN00030: 30 0.424981 0.463605 2.00000000 :BAN00031: 31 0.451594 0.479633 2.00000000 :BAN00032: 32 0.466199 0.525049 2.00000000 :BAN00033: 33 0.492444 0.551954 2.00000000 :BAN00034: 34 0.494842 0.587242 1.99759242 :BAN00035: 35 0.523034 0.587242 1.99461499 :BAN00036: 36 0.531979 0.600254 1.77883162 :BAN00037: 37 0.551609 0.708616 0.12192224 :BAN00038: 38 0.553287 0.738200 0.10703016 :BAN00039: 39 0.629311 0.789100 0.00000000 :BAN00040: 40 0.629732 0.801212 0.00000000 :BAN00041: 41 0.792137 0.876199 0.00000000 :BAN00042: 42 0.812092 0.877509 0.00000000 :BAN00043: 43 0.856324 0.883546 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1213 0.0246 2.0954 4.2790 0.0000 1.2496 1.3170 1.0696 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0315 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.728784 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5621 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0288 -0.1473 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6652 0.4114 0.0980 0.4999 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408624 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418679 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308013 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445825 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.001398 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.385542256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212298773 Ry :2S 001: 2S -59.139591318 Ry :2PP001: 2P* -50.841595904 Ry :2P 001: 2P -49.924189095 Ry :3S 001: 3S -5.803656367 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.022 0.000 0.000 -399.022 :1S 002: 1S -152.083069440 Ry :2S 002: 2S -11.711733063 Ry :2PP002: 2P* -8.117149998 Ry :2P 002: 2P -8.049832075 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508563842 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.188 0.000 0.000 -789.188 :1S 004: 1S -2844.632556198 Ry :2S 004: 2S -451.616755147 Ry :2PP004: 2P* -425.831055327 Ry :2P 004: 2P -395.465705339 Ry :3S 004: 3S -95.621676176 Ry :3PP004: 3P* -84.755712650 Ry :3P 004: 3P -78.837232203 Ry :3DD004: 3D* -59.815381276 Ry :3D 004: 3D -58.549224204 Ry :4S 004: 4S -18.327830691 Ry :4PP004: 4P* -14.331041959 Ry :4P 004: 4P -13.073304956 Ry :4DD004: 4D* -6.524964640 Ry :4D 004: 4D -6.306861958 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169498 0.000000 14883.142974 14889.312472 :RTO002: 2 12.232170 0.000000 2355.955305 2368.187475 :RTO003: 3 15.205339 0.000000 304.047001 319.252340 :RTO004: 4 321.391878 0.000000 350518.774165 350840.166044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7130590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8747066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186791 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003369 :DIS : CHARGE DISTANCE ( 0.0037993 for atom 1 spin 1) 0.0012055 :BIG check (qbig,qrms,qtot) 0.127D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73984 DISTAN 0.132D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.160D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.267D+01 :INFO : Block 5 0.156D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9761 Expected 0.0255 Next 0.0252 All 0.9846 :INFO : Bounds 0.675D-01 0.200D+00 0.397D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.880 RED 0.976 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.675D-01 0.252D-01 :DIRP : |BROYD|= 0.997D-04 |PRATT|= 0.373D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.281D-02 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705878 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188790 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.619 0.000 0.000 43.619 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.576 0.000 0.000 127.576 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.619 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.576 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.619000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.576000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.45902 *10**21 V / m**2 V20 TOT/SRF= 1.26355 -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 -0.72951 0.00000 0.00000 -0.72951 0.00000 0.00000 0.00000 -0.72951 0.00000 0.00000 -0.72951 0.00000 0.00000 0.00000 1.45902 0.00000 0.00000 1.45902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53681 *10**21 V / m**2 V20 TOT/SRF= -0.46489 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26840 0.00000 0.00000 0.26840 0.00000 0.00000 0.00000 0.26840 0.00000 0.00000 0.26840 0.00000 0.00000 0.00000 -0.53681 0.00000 0.00000 -0.53681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22634 *10**21 V / m**2 V20 TOT/SRF= 1.06204 -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 -0.61317 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 1.22634 0.00000 0.00000 1.22634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98567 *10**21 V / m**2 V20 TOT/SRF= 0.85362 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49283 0.00000 0.00000 -0.49283 0.00000 0.00000 0.00000 -0.49283 0.00000 0.00000 -0.49283 0.00000 0.00000 0.00000 0.98567 0.00000 0.00000 0.98567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.560 0.000 0.000 442.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4634949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749453E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749453E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126937E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126937E-02 :DEN : DENSITY INTEGRALS = -15949.617065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39482 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20924 -0.39482 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169857 -3.3169857 -3.3118803 -3.3118803 -3.3022028 :EIG00006: -3.3010539 -1.6921327 -1.6746870 -0.7685696 -0.6610249 :EIG00011: -0.5038533 -0.5038533 -0.4789880 -0.4688226 -0.4688226 :EIG00016: -0.3802704 -0.2201366 -0.1127385 0.2688294 0.3089608 :EIG00021: 0.3139222 0.3300273 0.3300273 0.3446052 0.3446052 :EIG00026: 0.3574736 0.4023861 0.4070493 0.4070493 0.4515935 :EIG00031: 0.4515935 0.5190838 0.5519624 0.5821553 0.5868464 :EIG00036: 0.5868464 0.6066185 0.7365190 0.7878343 0.8012139 :EIG00041: 0.8012139 0.8120911 0.8759257 0.8794447 0.8886212 :EIG00046: 0.8886212 0.8982403 0.8982403 0.8999878 0.9016922 :EIG00051: 0.9100645 0.9100645 0.9148325 0.9187836 0.9233463 :EIG00056: 0.9233463 0.9543955 0.9732294 0.9994745 1.0321599 :EIG00061: 1.0550768 1.0894498 1.1237952 1.1237952 1.1242924 :EIG00066: 1.1297806 1.1297806 1.2247173 1.2977776 1.2977776 :EIG00071: 1.3100566 1.3894659 1.4506469 1.4506469 1.4805179 :EIG00076: 1.5034825 1.5181791 1.5726226 1.6783262 1.6783262 :EIG00081: 1.7023914 1.7504871 1.7504871 1.9064611 1.9473512 :EIG00086: 1.9473512 1.9628418 1.9911415 1.9911415 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383784 0.449745 2.00000000 :BAN00029: 29 0.402410 0.452460 2.00000000 :BAN00030: 30 0.424986 0.463605 2.00000000 :BAN00031: 31 0.451593 0.479639 2.00000000 :BAN00032: 32 0.466202 0.525051 2.00000000 :BAN00033: 33 0.492446 0.551962 2.00000000 :BAN00034: 34 0.494847 0.587245 1.99759078 :BAN00035: 35 0.523039 0.587245 1.99460383 :BAN00036: 36 0.531982 0.600255 1.77886385 :BAN00037: 37 0.551613 0.708618 0.12191647 :BAN00038: 38 0.553291 0.738201 0.10702507 :BAN00039: 39 0.629317 0.789101 0.00000000 :BAN00040: 40 0.629738 0.801214 0.00000000 :BAN00041: 41 0.792139 0.876198 0.00000000 :BAN00042: 42 0.812091 0.877508 0.00000000 :BAN00043: 43 0.856323 0.883546 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1213 0.0245 2.0954 4.2790 0.0000 1.2496 1.3170 1.0696 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0314 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.727370 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5621 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6652 0.4114 0.0980 0.4999 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408726 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418678 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308010 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445829 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.001163 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.385402422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212293907 Ry :2S 001: 2S -59.139585331 Ry :2PP001: 2P* -50.841590051 Ry :2P 001: 2P -49.924183230 Ry :3S 001: 3S -5.803650509 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.962 0.000 0.000 -398.962 :1S 002: 1S -152.083067177 Ry :2S 002: 2S -11.711730767 Ry :2PP002: 2P* -8.117147687 Ry :2P 002: 2P -8.049829765 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508563095 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.188 0.000 0.000 -789.188 :1S 004: 1S -2844.632555896 Ry :2S 004: 2S -451.616754873 Ry :2PP004: 2P* -425.831055052 Ry :2P 004: 2P -395.465705064 Ry :3S 004: 3S -95.621675876 Ry :3PP004: 3P* -84.755712350 Ry :3P 004: 3P -78.837231905 Ry :3DD004: 3D* -59.815380981 Ry :3D 004: 3D -58.549223910 Ry :4S 004: 4S -18.327830604 Ry :4PP004: 4P* -14.331041893 Ry :4P 004: 4P -13.073304915 Ry :4DD004: 4D* -6.524964665 Ry :4D 004: 4D -6.306861993 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169497 0.000000 14883.142995 14889.312492 :RTO002: 2 12.232162 0.000000 2355.955305 2368.187467 :RTO003: 3 15.205335 0.000000 304.047000 319.252335 :RTO004: 4 321.391868 0.000000 350518.774181 350840.166049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7131036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8746762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017903 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186784 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705878 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188790 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003346 :DIS : CHARGE DISTANCE ( 0.0037712 for atom 1 spin 1) 0.0011980 :BIG check (qbig,qrms,qtot) 0.126D-02 0.135D-02 0.120D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73986 DISTAN 0.130D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.159D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.267D+01 :INFO : Block 5 0.156D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.9873 Expected 0.0252 Next 0.0244 All 0.9918 :INFO : Bounds 0.680D-01 0.200D+00 0.411D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 0.987 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.680D-01 0.244D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.380D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.281D-02 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188843 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.598 0.000 0.000 43.598 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.564 0.000 0.000 127.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.598 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.598000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.564000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.45888 *10**21 V / m**2 V20 TOT/SRF= 1.26342 -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 -0.72944 0.00000 0.00000 -0.72944 0.00000 0.00000 0.00000 -0.72944 0.00000 0.00000 -0.72944 0.00000 0.00000 0.00000 1.45888 0.00000 0.00000 1.45888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53560 *10**21 V / m**2 V20 TOT/SRF= -0.46384 -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 0.26780 0.00000 0.00000 0.26780 0.00000 0.00000 0.00000 0.26780 0.00000 0.00000 0.26780 0.00000 0.00000 0.00000 -0.53560 0.00000 0.00000 -0.53560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22642 *10**21 V / m**2 V20 TOT/SRF= 1.06211 -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 -0.61321 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 = 0.10359E+00 :EFG004: EFG = 0.98516 *10**21 V / m**2 V20 TOT/SRF= 0.85317 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49258 0.00000 0.00000 -0.49258 0.00000 0.00000 0.00000 -0.49258 0.00000 0.00000 -0.49258 0.00000 0.00000 0.00000 0.98516 0.00000 0.00000 0.98516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.507 0.000 0.000 442.507 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.563 0.000 0.000 916.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126931E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126931E-02 :DEN : DENSITY INTEGRALS = -15949.617921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20924 -0.39481 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169757 -3.3169757 -3.3118704 -3.3118704 -3.3021987 :EIG00006: -3.3010498 -1.6921332 -1.6746878 -0.7685672 -0.6610203 :EIG00011: -0.5038536 -0.5038536 -0.4789894 -0.4688232 -0.4688232 :EIG00016: -0.3802700 -0.2201352 -0.1127375 0.2688320 0.3089614 :EIG00021: 0.3139251 0.3300300 0.3300300 0.3446075 0.3446075 :EIG00026: 0.3574768 0.4023937 0.4070515 0.4070515 0.4515975 :EIG00031: 0.4515975 0.5190861 0.5519720 0.5821566 0.5868501 :EIG00036: 0.5868501 0.6066278 0.7365185 0.7878338 0.8012158 :EIG00041: 0.8012158 0.8120896 0.8759313 0.8794452 0.8886215 :EIG00046: 0.8886215 0.8982397 0.8982397 0.8999873 0.9016917 :EIG00051: 0.9100642 0.9100642 0.9148315 0.9187836 0.9233468 :EIG00056: 0.9233468 0.9543945 0.9732300 0.9994743 1.0321597 :EIG00061: 1.0550763 1.0894504 1.1237953 1.1237953 1.1242920 :EIG00066: 1.1297806 1.1297806 1.2247182 1.2977777 1.2977777 :EIG00071: 1.3100568 1.3894659 1.4506470 1.4506470 1.4805193 :EIG00076: 1.5034816 1.5181788 1.5726214 1.6783259 1.6783259 :EIG00081: 1.7023924 1.7504879 1.7504879 1.9064603 1.9473513 :EIG00086: 1.9473513 1.9628414 1.9911402 1.9911402 ******************************************************** :KPT : NUMBER 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 0.449748 2.00000000 :BAN00029: 29 0.402417 0.452464 2.00000000 :BAN00030: 30 0.424991 0.463609 2.00000000 :BAN00031: 31 0.451598 0.479645 2.00000000 :BAN00032: 32 0.466206 0.525054 2.00000000 :BAN00033: 33 0.492448 0.551972 2.00000000 :BAN00034: 34 0.494853 0.587249 1.99758825 :BAN00035: 35 0.523045 0.587249 1.99459288 :BAN00036: 36 0.531986 0.600256 1.77888645 :BAN00037: 37 0.551617 0.708620 0.12191148 :BAN00038: 38 0.553295 0.738201 0.10702094 :BAN00039: 39 0.629324 0.789102 0.00000000 :BAN00040: 40 0.629745 0.801216 0.00000000 :BAN00041: 41 0.792140 0.876199 0.00000000 :BAN00042: 42 0.812090 0.877508 0.00000000 :BAN00043: 43 0.856323 0.883546 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1213 0.0245 2.0954 4.2790 0.0000 1.2496 1.3170 1.0696 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0314 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.726130 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5622 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6652 0.4114 0.0980 0.5000 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408845 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418666 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308032 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445838 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.000905 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.385173750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212282452 Ry :2S 001: 2S -59.139573519 Ry :2PP001: 2P* -50.841578227 Ry :2P 001: 2P -49.924171408 Ry :3S 001: 3S -5.803642160 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.923 0.000 0.000 -398.923 :1S 002: 1S -152.083062267 Ry :2S 002: 2S -11.711727766 Ry :2PP002: 2P* -8.117144522 Ry :2P 002: 2P -8.049826607 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508554111 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.044 0.000 0.000 -789.044 :1S 004: 1S -2844.632550089 Ry :2S 004: 2S -451.616749933 Ry :2PP004: 2P* -425.831049923 Ry :2P 004: 2P -395.465700002 Ry :3S 004: 3S -95.621672611 Ry :3PP004: 3P* -84.755709001 Ry :3P 004: 3P -78.837228644 Ry :3DD004: 3D* -59.815377488 Ry :3D 004: 3D -58.549220447 Ry :4S 004: 4S -18.327829336 Ry :4PP004: 4P* -14.331040695 Ry :4P 004: 4P -13.073303820 Ry :4DD004: 4D* -6.524963757 Ry :4D 004: 4D -6.306861117 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169507 0.000000 14883.143060 14889.312566 :RTO002: 2 12.232150 0.000000 2355.955279 2368.187429 :RTO003: 3 15.205315 0.000000 304.046995 319.252310 :RTO004: 4 321.391912 0.000000 350518.773926 350840.165837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7131896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8746277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186663 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188843 :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 = 0.0037185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001685 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003281 :DIS : CHARGE DISTANCE ( 0.0037185 for atom 1 spin 1) 0.0011865 :BIG check (qbig,qrms,qtot) 0.124D-02 0.133D-02 0.119D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73986 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.156D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.260D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9799 Expected 0.0244 Next 0.0250 All 0.9848 :INFO : Bounds 0.691D-01 0.200D+00 0.399D+01 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 4.118 RED 0.980 PRED 0.024 NEXT 0.025 :INFO : DMIXM and Projections 0.691D-01 0.250D-01 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.388D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.313D-04 |PRATT|= 0.281D-02 ANGLE= 101.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023711 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188837 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.584 0.000 0.000 43.584 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 43.584 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 43.584000000 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 -------- --------- :ITE309:309. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.45917 *10**21 V / m**2 V20 TOT/SRF= 1.26368 -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 -0.72959 0.00000 0.00000 -0.72959 0.00000 0.00000 0.00000 -0.72959 0.00000 0.00000 -0.72959 0.00000 0.00000 0.00000 1.45917 0.00000 0.00000 1.45917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53572 *10**21 V / m**2 V20 TOT/SRF= -0.46395 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26786 0.00000 0.00000 0.26786 0.00000 0.00000 0.00000 0.26786 0.00000 0.00000 0.26786 0.00000 0.00000 0.00000 -0.53572 0.00000 0.00000 -0.53572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22642 *10**21 V / m**2 V20 TOT/SRF= 1.06211 -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 -0.61321 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 = 0.10359E+00 :EFG004: EFG = 0.98508 *10**21 V / m**2 V20 TOT/SRF= 0.85311 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49254 0.00000 0.00000 -0.49254 0.00000 0.00000 0.00000 -0.49254 0.00000 0.00000 -0.49254 0.00000 0.00000 0.00000 0.98508 0.00000 0.00000 0.98508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.495 0.000 0.000 442.495 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 916.598 0.000 0.000 916.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749446E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126931E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126931E-02 :DEN : DENSITY INTEGRALS = -15949.617915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20924 -0.39481 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169752 -3.3169752 -3.3118699 -3.3118699 -3.3021985 :EIG00006: -3.3010496 -1.6921332 -1.6746877 -0.7685676 -0.6610210 :EIG00011: -0.5038536 -0.5038536 -0.4789893 -0.4688232 -0.4688232 :EIG00016: -0.3802700 -0.2201347 -0.1127370 0.2688320 0.3089618 :EIG00021: 0.3139246 0.3300296 0.3300296 0.3446079 0.3446079 :EIG00026: 0.3574769 0.4023943 0.4070519 0.4070519 0.4515970 :EIG00031: 0.4515970 0.5190865 0.5519726 0.5821568 0.5868506 :EIG00036: 0.5868506 0.6066284 0.7365187 0.7878340 0.8012161 :EIG00041: 0.8012161 0.8120898 0.8759318 0.8794453 0.8886216 :EIG00046: 0.8886216 0.8982399 0.8982399 0.8999874 0.9016918 :EIG00051: 0.9100643 0.9100643 0.9148319 0.9187837 0.9233469 :EIG00056: 0.9233469 0.9543945 0.9732302 0.9994743 1.0321598 :EIG00061: 1.0550763 1.0894506 1.1237955 1.1237955 1.1242920 :EIG00066: 1.1297808 1.1297808 1.2247183 1.2977777 1.2977777 :EIG00071: 1.3100568 1.3894662 1.4506473 1.4506473 1.4805198 :EIG00076: 1.5034820 1.5181791 1.5726215 1.6783262 1.6783262 :EIG00081: 1.7023929 1.7504879 1.7504879 1.9064606 1.9473514 :EIG00086: 1.9473514 1.9628416 1.9911406 1.9911406 ******************************************************** :KPT : NUMBER 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 0.449748 2.00000000 :BAN00029: 29 0.402418 0.452463 2.00000000 :BAN00030: 30 0.424991 0.463609 2.00000000 :BAN00031: 31 0.451597 0.479645 2.00000000 :BAN00032: 32 0.466207 0.525054 2.00000000 :BAN00033: 33 0.492449 0.551973 2.00000000 :BAN00034: 34 0.494853 0.587250 1.99758806 :BAN00035: 35 0.523045 0.587250 1.99459191 :BAN00036: 36 0.531986 0.600256 1.77888830 :BAN00037: 37 0.551617 0.708621 0.12191110 :BAN00038: 38 0.553295 0.738201 0.10702063 :BAN00039: 39 0.629325 0.789102 0.00000000 :BAN00040: 40 0.629745 0.801216 0.00000000 :BAN00041: 41 0.792141 0.876199 0.00000000 :BAN00042: 42 0.812090 0.877509 0.00000000 :BAN00043: 43 0.856323 0.883546 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08491 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1213 0.0245 2.0954 4.2790 0.0000 1.2496 1.3170 1.0696 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0314 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.726061 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5622 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6652 0.4114 0.0980 0.5000 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408849 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418668 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308028 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445837 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.000902 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.385163608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212282701 Ry :2S 001: 2S -59.139573511 Ry :2PP001: 2P* -50.841578253 Ry :2P 001: 2P -49.924171431 Ry :3S 001: 3S -5.803641778 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.914 0.000 0.000 -398.914 :1S 002: 1S -152.083062368 Ry :2S 002: 2S -11.711727524 Ry :2PP002: 2P* -8.117144305 Ry :2P 002: 2P -8.049826388 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508555181 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.074 0.000 0.000 -789.074 :1S 004: 1S -2844.632550637 Ry :2S 004: 2S -451.616750383 Ry :2PP004: 2P* -425.831050397 Ry :2P 004: 2P -395.465700468 Ry :3S 004: 3S -95.621672817 Ry :3PP004: 3P* -84.755709220 Ry :3P 004: 3P -78.837228850 Ry :3DD004: 3D* -59.815377730 Ry :3D 004: 3D -58.549220684 Ry :4S 004: 4S -18.327829280 Ry :4PP004: 4P* -14.331040633 Ry :4P 004: 4P -13.073303749 Ry :4DD004: 4D* -6.524963674 Ry :4D 004: 4D -6.306861032 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169505 0.000000 14883.143042 14889.312546 :RTO002: 2 12.232150 0.000000 2355.955283 2368.187434 :RTO003: 3 15.205317 0.000000 304.046996 319.252313 :RTO004: 4 321.391898 0.000000 350518.773959 350840.165857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7131885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8746268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017992 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186681 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023711 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188837 :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 = 0.0037186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001667 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003285 :DIS : CHARGE DISTANCE ( 0.0037186 for atom 1 spin 1) 0.0011860 :BIG check (qbig,qrms,qtot) 0.124D-02 0.133D-02 0.119D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73987 DISTAN 0.127D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.157D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.154D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0003 Expected 0.0250 Next 0.0240 All 1.0001 :INFO : Bounds 0.691D-01 0.200D+00 0.416D+01 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 1.000 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.691D-01 0.240D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.401D-03 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.281D-02 ANGLE= 71.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188841 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.581 0.000 0.000 43.581 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 43.581 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 43.581000000 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 -------- --------- :ITE310:310. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.46151 *10**21 V / m**2 V20 TOT/SRF= 1.26571 -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 -0.73076 0.00000 0.00000 -0.73076 0.00000 0.00000 0.00000 -0.73076 0.00000 0.00000 -0.73076 0.00000 0.00000 0.00000 1.46151 0.00000 0.00000 1.46151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53591 *10**21 V / m**2 V20 TOT/SRF= -0.46411 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26795 0.00000 0.00000 0.26795 0.00000 0.00000 0.00000 0.26795 0.00000 0.00000 0.26795 0.00000 0.00000 0.00000 -0.53591 0.00000 0.00000 -0.53591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22651 *10**21 V / m**2 V20 TOT/SRF= 1.06219 -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 -0.61326 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 1.22651 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 = 0.10359E+00 :EFG004: EFG = 0.98441 *10**21 V / m**2 V20 TOT/SRF= 0.85253 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49221 0.00000 0.00000 -0.49221 0.00000 0.00000 0.00000 -0.49221 0.00000 0.00000 -0.49221 0.00000 0.00000 0.00000 0.98441 0.00000 0.00000 0.98441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.395 0.000 0.000 442.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.704 0.000 0.000 916.704 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834894E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749433E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126927E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126927E-02 :DEN : DENSITY INTEGRALS = -15949.618689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20923 -0.39479 -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 0.35851 1.00367 -0.64517 v5,v5c,v5x 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169647 -3.3169647 -3.3118593 -3.3118593 -3.3021928 :EIG00006: -3.3010439 -1.6921332 -1.6746877 -0.7685672 -0.6610203 :EIG00011: -0.5038538 -0.5038538 -0.4789895 -0.4688233 -0.4688233 :EIG00016: -0.3802695 -0.2201296 -0.1127322 0.2688349 0.3089655 :EIG00021: 0.3139249 0.3300304 0.3300304 0.3446132 0.3446132 :EIG00026: 0.3574806 0.4024041 0.4070571 0.4070571 0.4515980 :EIG00031: 0.4515980 0.5190914 0.5519833 0.5821606 0.5868569 :EIG00036: 0.5868569 0.6066391 0.7365203 0.7878355 0.8012206 :EIG00041: 0.8012206 0.8120901 0.8759394 0.8794457 0.8886222 :EIG00046: 0.8886222 0.8982405 0.8982405 0.8999879 0.9016926 :EIG00051: 0.9100650 0.9100650 0.9148339 0.9187844 0.9233477 :EIG00056: 0.9233477 0.9543942 0.9732319 0.9994747 1.0321609 :EIG00061: 1.0550760 1.0894530 1.1237977 1.1237977 1.1242926 :EIG00066: 1.1297823 1.1297823 1.2247202 1.2977792 1.2977792 :EIG00071: 1.3100580 1.3894684 1.4506498 1.4506498 1.4805246 :EIG00076: 1.5034849 1.5181814 1.5726219 1.6783287 1.6783287 :EIG00081: 1.7023972 1.7504893 1.7504893 1.9064622 1.9473531 :EIG00086: 1.9473531 1.9628430 1.9911427 1.9911427 ******************************************************** :KPT : NUMBER 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 0.449753 2.00000000 :BAN00029: 29 0.402428 0.452466 2.00000000 :BAN00030: 30 0.424998 0.463610 2.00000000 :BAN00031: 31 0.451598 0.479654 2.00000000 :BAN00032: 32 0.466213 0.525059 2.00000000 :BAN00033: 33 0.492453 0.551983 2.00000000 :BAN00034: 34 0.494861 0.587256 1.99758541 :BAN00035: 35 0.523053 0.587256 1.99457956 :BAN00036: 36 0.531992 0.600260 1.77891084 :BAN00037: 37 0.551624 0.708625 0.12190690 :BAN00038: 38 0.553302 0.738204 0.10701730 :BAN00039: 39 0.629334 0.789106 0.00000000 :BAN00040: 40 0.629754 0.801221 0.00000000 :BAN00041: 41 0.792145 0.876199 0.00000000 :BAN00042: 42 0.812090 0.877509 0.00000000 :BAN00043: 43 0.856324 0.883547 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1212 0.0245 2.0954 4.2790 0.0000 1.2496 1.3170 1.0695 2.4851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0313 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.725021 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5622 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6652 0.4114 0.0980 0.5000 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.408941 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418667 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308020 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445843 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.000813 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384879791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212275313 Ry :2S 001: 2S -59.139564164 Ry :2PP001: 2P* -50.841569109 Ry :2P 001: 2P -49.924162269 Ry :3S 001: 3S -5.803632688 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.833 0.000 0.000 -398.833 :1S 002: 1S -152.083055150 Ry :2S 002: 2S -11.711720428 Ry :2PP002: 2P* -8.117137168 Ry :2P 002: 2P -8.049819255 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508552348 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.177 0.000 0.000 -789.177 :1S 004: 1S -2844.632548159 Ry :2S 004: 2S -451.616748487 Ry :2PP004: 2P* -425.831048401 Ry :2P 004: 2P -395.465698508 Ry :3S 004: 3S -95.621671474 Ry :3PP004: 3P* -84.755707851 Ry :3P 004: 3P -78.837227502 Ry :3DD004: 3D* -59.815376333 Ry :3D 004: 3D -58.549219296 Ry :4S 004: 4S -18.327828180 Ry :4PP004: 4P* -14.331039546 Ry :4P 004: 4P -13.073302678 Ry :4DD004: 4D* -6.524962667 Ry :4D 004: 4D -6.306860033 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169500 0.000000 14883.142919 14889.312419 :RTO002: 2 12.232135 0.000000 2355.955287 2368.187422 :RTO003: 3 15.205310 0.000000 304.046994 319.252305 :RTO004: 4 321.391882 0.000000 350518.773787 350840.165669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7132489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8745877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188841 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001692 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003232 :DIS : CHARGE DISTANCE ( 0.0036822 for atom 1 spin 1) 0.0011752 :BIG check (qbig,qrms,qtot) 0.123D-02 0.132D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73999 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.155D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.151D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.9908 Expected 0.0240 Next 0.0231 All 0.9902 :INFO : Bounds 0.697D-01 0.200D+00 0.432D+01 0.697D-01 :DIRM : MEMORY 8/8 RESCALE 4.419 RED 0.991 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.697D-01 0.231D-01 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.417D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.282D-02 ANGLE= 70.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188842 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.562 0.000 0.000 43.562 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 43.562 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 43.562000000 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 -------- --------- :ITE311:311. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.46454 *10**21 V / m**2 V20 TOT/SRF= 1.26833 -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 -0.73227 0.00000 0.00000 -0.73227 0.00000 0.00000 0.00000 -0.73227 0.00000 0.00000 -0.73227 0.00000 0.00000 0.00000 1.46454 0.00000 0.00000 1.46454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.53610 *10**21 V / m**2 V20 TOT/SRF= -0.46428 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26805 0.00000 0.00000 0.26805 0.00000 0.00000 0.00000 0.26805 0.00000 0.00000 0.26805 0.00000 0.00000 0.00000 -0.53610 0.00000 0.00000 -0.53610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22663 *10**21 V / m**2 V20 TOT/SRF= 1.06229 -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 -0.61331 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 = 0.10358E+00 :EFG004: EFG = 0.98366 *10**21 V / m**2 V20 TOT/SRF= 0.85187 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49183 0.00000 0.00000 -0.49183 0.00000 0.00000 0.00000 -0.49183 0.00000 0.00000 -0.49183 0.00000 0.00000 0.00000 0.98366 0.00000 0.00000 0.98366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.292 0.000 0.000 442.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.844 0.000 0.000 916.844 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4635576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749422E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126922E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126922E-02 :DEN : DENSITY INTEGRALS = -15949.619616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20922 -0.39478 -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 0.35851 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169520 -3.3169520 -3.3118466 -3.3118466 -3.3021866 :EIG00006: -3.3010377 -1.6921330 -1.6746875 -0.7685665 -0.6610192 :EIG00011: -0.5038536 -0.5038536 -0.4789897 -0.4688232 -0.4688232 :EIG00016: -0.3802688 -0.2201237 -0.1127264 0.2688385 0.3089700 :EIG00021: 0.3139256 0.3300315 0.3300315 0.3446193 0.3446193 :EIG00026: 0.3574851 0.4024154 0.4070632 0.4070632 0.4515994 :EIG00031: 0.4515994 0.5190968 0.5519961 0.5821651 0.5868641 :EIG00036: 0.5868641 0.6066519 0.7365226 0.7878373 0.8012260 :EIG00041: 0.8012260 0.8120906 0.8759483 0.8794464 0.8886229 :EIG00046: 0.8886229 0.8982411 0.8982411 0.8999885 0.9016936 :EIG00051: 0.9100658 0.9100658 0.9148360 0.9187852 0.9233487 :EIG00056: 0.9233487 0.9543942 0.9732338 0.9994755 1.0321621 :EIG00061: 1.0550761 1.0894558 1.1238003 1.1238003 1.1242936 :EIG00066: 1.1297841 1.1297841 1.2247225 1.2977812 1.2977812 :EIG00071: 1.3100595 1.3894710 1.4506530 1.4506530 1.4805302 :EIG00076: 1.5034884 1.5181845 1.5726226 1.6783316 1.6783316 :EIG00081: 1.7024019 1.7504914 1.7504914 1.9064642 1.9473555 :EIG00086: 1.9473555 1.9628446 1.9911451 1.9911451 ******************************************************** :KPT : NUMBER 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 0.449758 2.00000000 :BAN00029: 29 0.402439 0.452468 2.00000000 :BAN00030: 30 0.425005 0.463612 2.00000000 :BAN00031: 31 0.451599 0.479663 2.00000000 :BAN00032: 32 0.466220 0.525065 2.00000000 :BAN00033: 33 0.492459 0.551996 2.00000000 :BAN00034: 34 0.494869 0.587263 1.99758257 :BAN00035: 35 0.523062 0.587263 1.99456683 :BAN00036: 36 0.532000 0.600264 1.77893598 :BAN00037: 37 0.551631 0.708630 0.12190168 :BAN00038: 38 0.553309 0.738207 0.10701294 :BAN00039: 39 0.629344 0.789110 0.00000000 :BAN00040: 40 0.629765 0.801226 0.00000000 :BAN00041: 41 0.792150 0.876200 0.00000000 :BAN00042: 42 0.812091 0.877510 0.00000000 :BAN00043: 43 0.856325 0.883548 0.00000000 Energy to separate low and high energystates: 0.16580 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08492 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.876070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1212 0.0245 2.0954 4.2790 0.0000 1.2496 1.3170 1.0695 2.4850 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2692 0.0899 -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: 0.2533 0.4003 0.3154 0.4118 6.0313 0.5059 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.723628 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6827 0.0994 0.0103 0.5622 1.1206 0.0000 0.0167 0.0238 0.0227 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4332 0.0004 -1.9356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6652 0.4114 0.0980 0.5000 0.0099 0.5085 :VZZ002: EFG INSIDE SPHERE 2 = -0.409039 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418666 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3252 0.0161 0.3690 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.308005 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445850 :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 0.1626 1.6676 3.3363 0.0000 0.0454 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3602 0.3459 0.1563 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 1.000764 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384540496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212266508 Ry :2S 001: 2S -59.139552778 Ry :2PP001: 2P* -50.841557981 Ry :2P 001: 2P -49.924151118 Ry :3S 001: 3S -5.803621956 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.749 0.000 0.000 -398.749 :1S 002: 1S -152.083045171 Ry :2S 002: 2S -11.711710897 Ry :2PP002: 2P* -8.117127564 Ry :2P 002: 2P -8.049809657 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508549324 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.313 0.000 0.000 -789.313 :1S 004: 1S -2844.632545403 Ry :2S 004: 2S -451.616746497 Ry :2PP004: 2P* -425.831046276 Ry :2P 004: 2P -395.465696432 Ry :3S 004: 3S -95.621670207 Ry :3PP004: 3P* -84.755706550 Ry :3P 004: 3P -78.837226227 Ry :3DD004: 3D* -59.815374998 Ry :3D 004: 3D -58.549217971 Ry :4S 004: 4S -18.327827063 Ry :4PP004: 4P* -14.331038433 Ry :4P 004: 4P -13.073301571 Ry :4DD004: 4D* -6.524961605 Ry :4D 004: 4D -6.306858977 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169501 0.000000 14883.142764 14889.312265 :RTO002: 2 12.232111 0.000000 2355.955290 2368.187401 :RTO003: 3 15.205303 0.000000 304.046994 319.252297 :RTO004: 4 321.391876 0.000000 350518.773571 350840.165448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7133186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8745441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186658 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4430458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188842 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001715 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003170 :DIS : CHARGE DISTANCE ( 0.0036392 for atom 1 spin 1) 0.0011629 :BIG check (qbig,qrms,qtot) 0.121D-02 0.131D-02 0.116D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74014 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 6.14383 DISTAN 0.153D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.498D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.9892 Expected 0.0231 Next 0.2962 All 0.9882 :INFO : Bounds 0.706D-01 0.200D+00 0.338D+00 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 5.368 RED 0.989 PRED 0.023 NEXT 0.296 :INFO : DMIXM and Projections 0.706D-01 0.296D+00 :DIRP : |BROYD|= 0.971D-02 |PRATT|= 0.508D-03 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.169D-01 |PRATT|= 0.283D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7278114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.525020 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.543 0.000 0.000 43.543 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 43.543 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 43.543000000 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 -------- --------- :ITE312:312. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51728E+00 :EFG001: EFG = 1.56220 *10**21 V / m**2 V20 TOT/SRF= 1.35291 -0.07341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78110 0.00000 0.00000 -0.78110 0.00000 0.00000 0.00000 -0.78110 0.00000 0.00000 -0.78110 0.00000 0.00000 0.00000 1.56220 0.00000 0.00000 1.56220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50644 *10**21 V / m**2 V20 TOT/SRF= -0.43859 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25322 0.00000 0.00000 0.25322 0.00000 0.00000 0.00000 0.25322 0.00000 0.00000 0.25322 0.00000 0.00000 0.00000 -0.50644 0.00000 0.00000 -0.50644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.23305 *10**21 V / m**2 V20 TOT/SRF= 1.06785 -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 -0.61652 0.00000 0.00000 -0.61652 0.00000 0.00000 0.00000 -0.61652 0.00000 0.00000 -0.61652 0.00000 0.00000 0.00000 1.23305 0.00000 0.00000 1.23305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.93046 *10**21 V / m**2 V20 TOT/SRF= 0.80580 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46523 0.00000 0.00000 -0.46523 0.00000 0.00000 0.00000 -0.46523 0.00000 0.00000 -0.46523 0.00000 0.00000 0.00000 0.93046 0.00000 0.00000 0.93046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 435.966 0.000 0.000 435.966 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 921.065 0.000 0.000 921.065 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4665366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4665366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2859745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2859745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126518E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126518E-02 :DEN : DENSITY INTEGRALS = -15949.663518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22436 -0.84269 v5,v5c,v5x -1.20856 -0.39403 -0.81454 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35853 1.00373 -0.64520 v5,v5c,v5x 0.35853 1.00373 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3161659 -3.3161659 -3.3110588 -3.3110588 -3.3017935 :EIG00006: -3.3006445 -1.6921463 -1.6747018 -0.7685610 -0.6609904 :EIG00011: -0.5038707 -0.5038707 -0.4790289 -0.4688420 -0.4688420 :EIG00016: -0.3802662 -0.2198804 -0.1125120 0.2689971 0.3091453 :EIG00021: 0.3139258 0.3300582 0.3300582 0.3449171 0.3449171 :EIG00026: 0.3577048 0.4030866 0.4073400 0.4073400 0.4516491 :EIG00031: 0.4516491 0.5194028 0.5527762 0.5823799 0.5872690 :EIG00036: 0.5872690 0.6074242 0.7365600 0.7879016 0.8014739 :EIG00041: 0.8014739 0.8120637 0.8764643 0.8794593 0.8886391 :EIG00046: 0.8886391 0.8982419 0.8982419 0.8999878 0.9016991 :EIG00051: 0.9100783 0.9100783 0.9149035 0.9187932 0.9233794 :EIG00056: 0.9233794 0.9543538 0.9733071 0.9994698 1.0321805 :EIG00061: 1.0550435 1.0895664 1.1238815 1.1238815 1.1242753 :EIG00066: 1.1298346 1.1298346 1.2248113 1.2978226 1.2978226 :EIG00071: 1.3100874 1.3895699 1.4507541 1.4507541 1.4807784 :EIG00076: 1.5035830 1.5182656 1.5725973 1.6784279 1.6784279 :EIG00081: 1.7026241 1.7505387 1.7505387 1.9065207 1.9474102 :EIG00086: 1.9474102 1.9628885 1.9912016 1.9912016 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383935 0.450025 2.00000000 :BAN00029: 29 0.403110 0.452576 2.00000000 :BAN00030: 30 0.425502 0.463692 2.00000000 :BAN00031: 31 0.451649 0.480229 2.00000000 :BAN00032: 32 0.466620 0.525387 2.00000000 :BAN00033: 33 0.492740 0.552776 2.00000000 :BAN00034: 34 0.495388 0.587662 1.99737433 :BAN00035: 35 0.523610 0.587662 1.99355369 :BAN00036: 36 0.532402 0.600450 1.78075099 :BAN00037: 37 0.552043 0.708885 0.12156603 :BAN00038: 38 0.553724 0.738298 0.10675496 :BAN00039: 39 0.629964 0.789282 0.00000000 :BAN00040: 40 0.630382 0.801474 0.00000000 :BAN00041: 41 0.792377 0.876212 0.00000000 :BAN00042: 42 0.812064 0.877532 0.00000000 :BAN00043: 43 0.856355 0.883578 0.00000000 Energy to separate low and high energystates: 0.16609 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08520 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0245 2.0954 4.2790 0.0000 1.2503 1.3158 1.0681 2.4836 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0967 -0.1866 6.0590 -3.2685 0.0897 -0.1324 0.0051 -0.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2534 0.4005 0.3154 0.4121 6.0280 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.640243 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6833 0.0994 0.0103 0.5624 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1470 0.0175 -0.3380 0.0014 -1.4328 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4110 1.6659 0.4116 0.0980 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.417536 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418639 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-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 4.3112 0.3253 0.0162 0.3693 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.307584 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: 1.8918 5.0040 0.3808 0.1627 1.6676 3.3363 0.0000 0.0455 0.0478 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: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5305 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3573 0.2882 0.3485 0.3604 0.3461 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.989809 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.366650699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7974407309 = 26.1584373803 sum_i Sigma_oo(i)*n(i)/2= 81.7757879099 *n/2= 81.795588662 :EORB -0.58771695723 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211555761 Ry :2S 001: 2S -59.138744406 Ry :2PP001: 2P* -50.840758021 Ry :2P 001: 2P -49.923350448 Ry :3S 001: 3S -5.802947274 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.738 0.000 0.000 -393.738 :1S 002: 1S -152.082778867 Ry :2S 002: 2S -11.711436372 Ry :2PP002: 2P* -8.116851924 Ry :2P 002: 2P -8.049534104 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508450065 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.130 0.000 0.000 -794.130 :1S 004: 1S -2844.632515038 Ry :2S 004: 2S -451.616728179 Ry :2PP004: 2P* -425.831026539 Ry :2P 004: 2P -395.465677255 Ry :3S 004: 3S -95.621649290 Ry :3PP004: 3P* -84.755685814 Ry :3P 004: 3P -78.837205092 Ry :3DD004: 3D* -59.815355421 Ry :3D 004: 3D -58.549198281 Ry :4S 004: 4S -18.327793470 Ry :4PP004: 4P* -14.331005066 Ry :4P 004: 4P -13.073268226 Ry :4DD004: 4D* -6.524930292 Ry :4D 004: 4D -6.306827853 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169513 0.000000 14883.138501 14889.308014 :RTO002: 2 12.231491 0.000000 2355.955378 2368.186869 :RTO003: 3 15.205029 0.000000 304.046972 319.252001 :RTO004: 4 321.391608 0.000000 350518.772941 350840.164549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024435 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7278114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189508 :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 = 0.0004356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003099 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002564 :DIS : CHARGE DISTANCE ( 0.0004356 for atom 1 spin 1) 0.0002733 :BIG check (qbig,qrms,qtot) 0.145D-03 0.212D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74525 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.173D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.6990 Expected 0.2962 Next 0.9544 All 0.2201 :INFO : Bounds 0.141D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 0.699 PRED 0.296 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.599D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.919D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7278943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189165 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.228 0.000 0.000 42.228 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.935 0.000 0.000 126.935 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.228 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.935 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.228000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.935000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51727E+00 :EFG001: EFG = 1.55727 *10**21 V / m**2 V20 TOT/SRF= 1.34864 -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 -0.77864 0.00000 0.00000 -0.77864 0.00000 0.00000 0.00000 -0.77864 0.00000 0.00000 -0.77864 0.00000 0.00000 0.00000 1.55727 0.00000 0.00000 1.55727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50848 *10**21 V / m**2 V20 TOT/SRF= -0.44035 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25424 0.00000 0.00000 0.25424 0.00000 0.00000 0.00000 0.25424 0.00000 0.00000 0.25424 0.00000 0.00000 0.00000 -0.50848 0.00000 0.00000 -0.50848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.23243 *10**21 V / m**2 V20 TOT/SRF= 1.06732 -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 -0.61622 0.00000 0.00000 -0.61622 0.00000 0.00000 0.00000 -0.61622 0.00000 0.00000 -0.61622 0.00000 0.00000 0.00000 1.23243 0.00000 0.00000 1.23243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.94274 *10**21 V / m**2 V20 TOT/SRF= 0.81643 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47137 0.00000 0.00000 -0.47137 0.00000 0.00000 0.00000 -0.47137 0.00000 0.00000 -0.47137 0.00000 0.00000 0.00000 0.94274 0.00000 0.00000 0.94274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 437.156 0.000 0.000 437.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.668 0.000 0.000 920.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4662361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4662361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2858370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2858370E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126533E-02 :DEN : DENSITY INTEGRALS = -15949.662740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39405 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22432 -0.84269 v5,v5c,v5x -1.20858 -0.39405 -0.81453 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3161482 -3.3161482 -3.3110410 -3.3110410 -3.3017674 :EIG00006: -3.3006183 -1.6921680 -1.6747227 -0.7686021 -0.6610428 :EIG00011: -0.5038914 -0.5038914 -0.4790467 -0.4688611 -0.4688611 :EIG00016: -0.3802905 -0.2198871 -0.1125058 0.2689808 0.3091615 :EIG00021: 0.3138868 0.3300210 0.3300210 0.3449275 0.3449275 :EIG00026: 0.3576912 0.4030933 0.4073413 0.4073413 0.4516038 :EIG00031: 0.4516038 0.5194243 0.5527859 0.5824051 0.5872828 :EIG00036: 0.5872828 0.6074388 0.7365638 0.7879035 0.8014920 :EIG00041: 0.8014920 0.8120581 0.8764620 0.8794337 0.8886174 :EIG00046: 0.8886174 0.8982219 0.8982219 0.8999691 0.9016854 :EIG00051: 0.9100563 0.9100563 0.9148954 0.9187733 0.9233559 :EIG00056: 0.9233559 0.9543438 0.9732891 0.9994603 1.0321695 :EIG00061: 1.0550309 1.0895588 1.1238786 1.1238786 1.1242738 :EIG00066: 1.1298191 1.1298191 1.2247994 1.2978185 1.2978185 :EIG00071: 1.3100752 1.3895632 1.4507503 1.4507503 1.4807862 :EIG00076: 1.5035894 1.5182769 1.5725956 1.6784279 1.6784279 :EIG00081: 1.7026104 1.7505280 1.7505280 1.9065244 1.9474100 :EIG00086: 1.9474100 1.9628817 1.9912006 1.9912006 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383906 0.450001 2.00000000 :BAN00029: 29 0.403117 0.452543 2.00000000 :BAN00030: 30 0.425504 0.463649 2.00000000 :BAN00031: 31 0.451604 0.480240 2.00000000 :BAN00032: 32 0.466636 0.525407 2.00000000 :BAN00033: 33 0.492758 0.552786 2.00000000 :BAN00034: 34 0.495399 0.587674 1.99738328 :BAN00035: 35 0.523624 0.587674 1.99361460 :BAN00036: 36 0.532420 0.600472 1.78060859 :BAN00037: 37 0.552055 0.708899 0.12160219 :BAN00038: 38 0.553738 0.738302 0.10679134 :BAN00039: 39 0.629979 0.789294 0.00000000 :BAN00040: 40 0.630397 0.801492 0.00000000 :BAN00041: 41 0.792395 0.876189 0.00000000 :BAN00042: 42 0.812058 0.877513 0.00000000 :BAN00043: 43 0.856343 0.883563 0.00000000 Energy to separate low and high energystates: 0.16609 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08522 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65296 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1141 0.0246 2.0955 4.2790 0.0000 1.2561 1.3155 1.0659 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: 0.0967 -0.1866 6.0590 -3.2685 0.0897 -0.1324 0.0051 -0.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2537 0.4000 0.3155 0.4121 6.0244 0.5066 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.510379 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0994 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1470 0.0175 -0.3379 0.0014 -1.4329 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6666 0.4116 0.0981 0.5005 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.430654 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3115 0.3253 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302811 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446572 :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 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3487 0.3606 0.3460 0.1566 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.981539 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.363886002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211542015 Ry :2S 001: 2S -59.138722986 Ry :2PP001: 2P* -50.840737611 Ry :2P 001: 2P -49.923329954 Ry :3S 001: 3S -5.802925467 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.735 0.000 0.000 -394.735 :1S 002: 1S -152.082749035 Ry :2S 002: 2S -11.711419699 Ry :2PP002: 2P* -8.116834435 Ry :2P 002: 2P -8.049516652 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508537261 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.543 0.000 0.000 -793.543 :1S 004: 1S -2844.632503317 Ry :2S 004: 2S -451.616720774 Ry :2PP004: 2P* -425.831017958 Ry :2P 004: 2P -395.465669078 Ry :3S 004: 3S -95.621654962 Ry :3PP004: 3P* -84.755690827 Ry :3P 004: 3P -78.837210823 Ry :3DD004: 3D* -59.815359137 Ry :3D 004: 3D -58.549202246 Ry :4S 004: 4S -18.327814503 Ry :4PP004: 4P* -14.331026421 Ry :4P 004: 4P -13.073290162 Ry :4DD004: 4D* -6.524952810 Ry :4D 004: 4D -6.306850516 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175114 0.000000 14883.138559 14889.313672 :RTO002: 2 12.234769 0.000000 2355.955271 2368.190040 :RTO003: 3 15.205289 0.000000 304.046997 319.252286 :RTO004: 4 321.394744 0.000000 350518.770735 350840.165479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7214987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8678775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189661 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7278943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189165 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002930 :DIS : CHARGE DISTANCE ( 0.0023731 for atom 1 spin 1) 0.0008729 :BIG check (qbig,qrms,qtot) 0.791D-03 0.886D-03 0.873D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74451 DISTAN 0.194D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.118D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.176D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 3.4203 Expected 0.9544 Next 0.2141 All 3.6573 :INFO : Bounds 0.524D-01 0.200D+00 0.467D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 3.420 PRED 0.954 NEXT 0.214 :INFO : DMIXM and Projections 0.524D-01 0.214D+00 :DIRP : |BROYD|= 0.535D-03 |PRATT|= 0.463D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.166D-02 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.421 0.000 0.000 42.421 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 42.421 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 42.421000000 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 -------- --------- :ITE314:314. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.54496 *10**21 V / m**2 V20 TOT/SRF= 1.33798 -0.07361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77248 0.00000 0.00000 -0.77248 0.00000 0.00000 0.00000 -0.77248 0.00000 0.00000 -0.77248 0.00000 0.00000 0.00000 1.54496 0.00000 0.00000 1.54496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51036 *10**21 V / m**2 V20 TOT/SRF= -0.44199 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 0.25518 0.00000 0.00000 0.25518 0.00000 0.00000 0.00000 -0.51036 0.00000 0.00000 -0.51036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.23194 *10**21 V / m**2 V20 TOT/SRF= 1.06689 -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 -0.61597 0.00000 0.00000 -0.61597 0.00000 0.00000 0.00000 -0.61597 0.00000 0.00000 -0.61597 0.00000 0.00000 0.00000 1.23194 0.00000 0.00000 1.23194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10353E+00 :EFG004: EFG = 0.94287 *10**21 V / m**2 V20 TOT/SRF= 0.81655 0.00484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47143 0.00000 0.00000 -0.47143 0.00000 0.00000 0.00000 -0.47143 0.00000 0.00000 -0.47143 0.00000 0.00000 0.00000 0.94287 0.00000 0.00000 0.94287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 437.487 0.000 0.000 437.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.476 0.000 0.000 920.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4660653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4660653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2856225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2856225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126581E-02 :DEN : DENSITY INTEGRALS = -15949.656058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39415 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61834 0.22435 -0.84269 v5,v5c,v5x -1.20867 -0.39415 -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 0.35853 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162757 -3.3162757 -3.3111687 -3.3111687 -3.3018439 :EIG00006: -3.3006948 -1.6921500 -1.6747049 -0.7685778 -0.6610166 :EIG00011: -0.5038730 -0.5038730 -0.4790280 -0.4688432 -0.4688432 :EIG00016: -0.3802760 -0.2199250 -0.1125460 0.2689661 0.3091231 :EIG00021: 0.3139107 0.3300392 0.3300392 0.3448726 0.3448726 :EIG00026: 0.3576646 0.4029859 0.4072944 0.4072944 0.4516229 :EIG00031: 0.4516229 0.5193632 0.5526631 0.5823567 0.5872106 :EIG00036: 0.5872106 0.6073137 0.7365549 0.7878935 0.8014422 :EIG00041: 0.8014422 0.8120663 0.8763847 0.8794488 0.8886299 :EIG00046: 0.8886299 0.8982350 0.8982350 0.8999821 0.9016936 :EIG00051: 0.9100688 0.9100688 0.9148883 0.9187852 0.9233670 :EIG00056: 0.9233670 0.9543594 0.9732886 0.9994686 1.0321726 :EIG00061: 1.0550465 1.0895454 1.1238669 1.1238669 1.1242777 :EIG00066: 1.1298199 1.1298199 1.2247930 1.2978140 1.2978140 :EIG00071: 1.3100777 1.3895514 1.4507363 1.4507363 1.4807406 :EIG00076: 1.5035670 1.5182560 1.5726014 1.6784109 1.6784109 :EIG00081: 1.7025812 1.7505273 1.7505273 1.9065133 1.9474014 :EIG00086: 1.9474014 1.9628773 1.9911904 1.9911904 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383901 0.449991 2.00000000 :BAN00029: 29 0.403010 0.452545 2.00000000 :BAN00030: 30 0.425419 0.463663 2.00000000 :BAN00031: 31 0.451623 0.480146 2.00000000 :BAN00032: 32 0.466564 0.525344 2.00000000 :BAN00033: 33 0.492704 0.552663 2.00000000 :BAN00034: 34 0.495312 0.587604 1.99741262 :BAN00035: 35 0.523531 0.587604 1.99374983 :BAN00036: 36 0.532347 0.600429 1.78040287 :BAN00037: 37 0.551985 0.708852 0.12162870 :BAN00038: 38 0.553666 0.738285 0.10680597 :BAN00039: 39 0.629876 0.789260 0.00000000 :BAN00040: 40 0.630294 0.801442 0.00000000 :BAN00041: 41 0.792349 0.876203 0.00000000 :BAN00042: 42 0.812066 0.877522 0.00000000 :BAN00043: 43 0.856347 0.883569 0.00000000 Energy to separate low and high energystates: 0.16604 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08516 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1147 0.0246 2.0955 4.2790 0.0000 1.2560 1.3156 1.0661 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: 0.0968 -0.1867 6.0590 -3.2686 0.0898 -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: 0.2537 0.4000 0.3155 0.4121 6.0249 0.5066 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.520261 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6840 0.0994 0.0103 0.5628 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1471 0.0175 -0.3378 0.0014 -1.4329 0.0004 -1.9361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6665 0.4116 0.0980 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.429761 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3691 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.303015 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446507 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5306 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3486 0.3605 0.3460 0.1566 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.982492 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.366320947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211651565 Ry :2S 001: 2S -59.138850813 Ry :2PP001: 2P* -50.840863590 Ry :2P 001: 2P -49.923456091 Ry :3S 001: 3S -5.803039075 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.960 0.000 0.000 -394.960 :1S 002: 1S -152.082814773 Ry :2S 002: 2S -11.711476904 Ry :2PP002: 2P* -8.116892434 Ry :2P 002: 2P -8.049574608 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508508470 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.370 0.000 0.000 -793.370 :1S 004: 1S -2844.632527726 Ry :2S 004: 2S -451.616738510 Ry :2PP004: 2P* -425.831037109 Ry :2P 004: 2P -395.465687727 Ry :3S 004: 3S -95.621660823 Ry :3PP004: 3P* -84.755697278 Ry :3P 004: 3P -78.837216671 Ry :3DD004: 3D* -59.815366575 Ry :3D 004: 3D -58.549209470 Ry :4S 004: 4S -18.327808018 Ry :4PP004: 4P* -14.331019553 Ry :4P 004: 4P -13.073282699 Ry :4DD004: 4D* -6.524944274 Ry :4D 004: 4D -6.306841789 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175158 0.000000 14883.139121 14889.314279 :RTO002: 2 12.234915 0.000000 2355.955334 2368.190250 :RTO003: 3 15.205259 0.000000 304.046994 319.252253 :RTO004: 4 321.394625 0.000000 350518.773038 350840.167662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8684308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002466 :DIS : CHARGE DISTANCE ( 0.0018502 for atom 1 spin 1) 0.0007170 :BIG check (qbig,qrms,qtot) 0.617D-03 0.704D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74418 DISTAN 0.184D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.136D+01 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9041 Expected 0.2141 Next 0.1584 All 0.8621 :INFO : Bounds 0.608D-01 0.200D+00 0.631D+00 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 0.904 PRED 0.214 NEXT 0.158 :INFO : DMIXM and Projections 0.608D-01 0.158D+00 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.491D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.361D-02 |PRATT|= 0.165D-02 ANGLE= 108.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.527 0.000 0.000 42.527 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.106 0.000 0.000 127.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.527 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.106000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51727E+00 :EFG001: EFG = 1.54663 *10**21 V / m**2 V20 TOT/SRF= 1.33942 -0.07365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77331 0.00000 0.00000 -0.77331 0.00000 0.00000 0.00000 -0.77331 0.00000 0.00000 -0.77331 0.00000 0.00000 0.00000 1.54663 0.00000 0.00000 1.54663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51608 *10**21 V / m**2 V20 TOT/SRF= -0.44694 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25804 0.00000 0.00000 0.25804 0.00000 0.00000 0.00000 0.25804 0.00000 0.00000 0.25804 0.00000 0.00000 0.00000 -0.51608 0.00000 0.00000 -0.51608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66538E+00 :EFG003: EFG = 1.23091 *10**21 V / m**2 V20 TOT/SRF= 1.06600 -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 -0.61545 0.00000 0.00000 -0.61545 0.00000 0.00000 0.00000 -0.61545 0.00000 0.00000 -0.61545 0.00000 0.00000 0.00000 1.23091 0.00000 0.00000 1.23091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10348E+00 :EFG004: EFG = 0.96548 *10**21 V / m**2 V20 TOT/SRF= 0.83613 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48274 0.00000 0.00000 -0.48274 0.00000 0.00000 0.00000 -0.48274 0.00000 0.00000 -0.48274 0.00000 0.00000 0.00000 0.96548 0.00000 0.00000 0.96548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 438.869 0.000 0.000 438.869 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 919.056 0.000 0.000 919.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748959E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748959E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126600E-02 :DEN : DENSITY INTEGRALS = -15949.660048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22427 -0.39410 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61842 0.22427 -0.84269 v5,v5c,v5x -1.20861 -0.39410 -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 0.35853 1.00371 -0.64519 v5,v5c,v5x 0.35853 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3161703 -3.3161703 -3.3110630 -3.3110630 -3.3017542 :EIG00006: -3.3006051 -1.6922070 -1.6747609 -0.7686573 -0.6611092 :EIG00011: -0.5039293 -0.5039293 -0.4790765 -0.4688975 -0.4688975 :EIG00016: -0.3803247 -0.2198972 -0.1125007 0.2689524 0.3091775 :EIG00021: 0.3138347 0.3299712 0.3299712 0.3449334 0.3449334 :EIG00026: 0.3576659 0.4030740 0.4073385 0.4073385 0.4515443 :EIG00031: 0.4515443 0.5194392 0.5527569 0.5824269 0.5872860 :EIG00036: 0.5872860 0.6074188 0.7365681 0.7878977 0.8015047 :EIG00041: 0.8015047 0.8120473 0.8764332 0.8793914 0.8885794 :EIG00046: 0.8885794 0.8981886 0.8981886 0.8999362 0.9016614 :EIG00051: 0.9100197 0.9100197 0.9148839 0.9187403 0.9233153 :EIG00056: 0.9233153 0.9543214 0.9732588 0.9994411 1.0321536 :EIG00061: 1.0550054 1.0895448 1.1238724 1.1238724 1.1242710 :EIG00066: 1.1297967 1.1297967 1.2247775 1.2978116 1.2978116 :EIG00071: 1.3100581 1.3895494 1.4507406 1.4507406 1.4807912 :EIG00076: 1.5036025 1.5182908 1.5725907 1.6784284 1.6784284 :EIG00081: 1.7025890 1.7505102 1.7505102 1.9065254 1.9474063 :EIG00086: 1.9474063 1.9628742 1.9912009 1.9912009 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383865 0.449968 2.00000000 :BAN00029: 29 0.403098 0.452498 2.00000000 :BAN00030: 30 0.425485 0.463590 2.00000000 :BAN00031: 31 0.451544 0.480231 2.00000000 :BAN00032: 32 0.466640 0.525420 2.00000000 :BAN00033: 33 0.492768 0.552757 2.00000000 :BAN00034: 34 0.495390 0.587676 1.99740133 :BAN00035: 35 0.523617 0.587676 1.99371190 :BAN00036: 36 0.532426 0.600492 1.78036856 :BAN00037: 37 0.552051 0.708905 0.12166608 :BAN00038: 38 0.553736 0.738303 0.10685212 :BAN00039: 39 0.629968 0.789302 0.00000000 :BAN00040: 40 0.630386 0.801505 0.00000000 :BAN00041: 41 0.792406 0.876150 0.00000000 :BAN00042: 42 0.812047 0.877481 0.00000000 :BAN00043: 43 0.856321 0.883534 0.00000000 Energy to separate low and high energystates: 0.16609 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08523 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1142 0.0246 2.0955 4.2790 0.0000 1.2560 1.3156 1.0660 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: 0.0968 -0.1866 6.0590 -3.2685 0.0898 -0.1324 0.0051 -0.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2537 0.4000 0.3155 0.4121 6.0245 0.5066 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.518853 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6840 0.0995 0.0103 0.5628 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1470 0.0175 -0.3377 0.0014 -1.4330 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6665 0.4116 0.0981 0.5005 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.429564 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419077 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3115 0.3253 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302575 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446579 :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 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3486 0.3606 0.3460 0.1566 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.983529 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.365473947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211587349 Ry :2S 001: 2S -59.138763351 Ry :2PP001: 2P* -50.840779261 Ry :2P 001: 2P -49.923371489 Ry :3S 001: 3S -5.802936790 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.184 0.000 0.000 -396.184 :1S 002: 1S -152.082713271 Ry :2S 002: 2S -11.711405721 Ry :2PP002: 2P* -8.116819205 Ry :2P 002: 2P -8.049501478 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508628064 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.672 0.000 0.000 -791.672 :1S 004: 1S -2844.632459660 Ry :2S 004: 2S -451.616687587 Ry :2PP004: 2P* -425.830982072 Ry :2P 004: 2P -395.465634124 Ry :3S 004: 3S -95.621650690 Ry :3PP004: 3P* -84.755685091 Ry :3P 004: 3P -78.837206680 Ry :3DD004: 3D* -59.815350594 Ry :3D 004: 3D -58.549194254 Ry :4S 004: 4S -18.327845172 Ry :4PP004: 4P* -14.331057933 Ry :4P 004: 4P -13.073323109 Ry :4DD004: 4D* -6.524987521 Ry :4D 004: 4D -6.306885615 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174993 0.000000 14883.139204 14889.314196 :RTO002: 2 12.234716 0.000000 2355.955100 2368.189816 :RTO003: 3 15.205430 0.000000 304.047003 319.252433 :RTO004: 4 321.395228 0.000000 350518.765579 350840.160806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8679666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190773 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001463 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002934 :DIS : CHARGE DISTANCE ( 0.0022915 for atom 1 spin 1) 0.0008611 :BIG check (qbig,qrms,qtot) 0.764D-03 0.856D-03 0.861D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74309 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.119D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 1.0534 Expected 0.1584 Next 0.1361 All 1.1592 :INFO : Bounds 0.524D-01 0.200D+00 0.735D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 1.053 PRED 0.158 NEXT 0.136 :INFO : DMIXM and Projections 0.524D-01 0.136D+00 :DIRP : |BROYD|= 0.799D-04 |PRATT|= 0.377D-03 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.165D-02 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188852 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.685 0.000 0.000 42.685 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.384 0.000 0.000 127.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.685 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.384000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51728E+00 :EFG001: EFG = 1.54828 *10**21 V / m**2 V20 TOT/SRF= 1.34085 -0.07363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77414 0.00000 0.00000 -0.77414 0.00000 0.00000 0.00000 -0.77414 0.00000 0.00000 -0.77414 0.00000 0.00000 0.00000 1.54828 0.00000 0.00000 1.54828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51632 *10**21 V / m**2 V20 TOT/SRF= -0.44715 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25816 0.00000 0.00000 0.25816 0.00000 0.00000 0.00000 0.25816 0.00000 0.00000 0.25816 0.00000 0.00000 0.00000 -0.51632 0.00000 0.00000 -0.51632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66538E+00 :EFG003: EFG = 1.23090 *10**21 V / m**2 V20 TOT/SRF= 1.06599 -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 -0.61545 0.00000 0.00000 -0.61545 0.00000 0.00000 0.00000 -0.61545 0.00000 0.00000 -0.61545 0.00000 0.00000 0.00000 1.23090 0.00000 0.00000 1.23090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10347E+00 :EFG004: EFG = 0.96629 *10**21 V / m**2 V20 TOT/SRF= 0.83683 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48315 0.00000 0.00000 -0.48315 0.00000 0.00000 0.00000 -0.48315 0.00000 0.00000 -0.48315 0.00000 0.00000 0.00000 0.96629 0.00000 0.00000 0.96629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 438.781 0.000 0.000 438.781 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 918.883 0.000 0.000 918.883 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853067E-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 0.4126601E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126601E-02 :DEN : DENSITY INTEGRALS = -15949.660689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22426 -0.39408 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61842 0.22426 -0.84269 v5,v5c,v5x -1.20860 -0.39408 -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 0.35853 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3161582 -3.3161582 -3.3110509 -3.3110509 -3.3017488 :EIG00006: -3.3005997 -1.6922104 -1.6747643 -0.7686587 -0.6611094 :EIG00011: -0.5039328 -0.5039328 -0.4790796 -0.4689011 -0.4689011 :EIG00016: -0.3803260 -0.2198918 -0.1124961 0.2689546 0.3091811 :EIG00021: 0.3138334 0.3299705 0.3299705 0.3449395 0.3449395 :EIG00026: 0.3576698 0.4030864 0.4073444 0.4073444 0.4515443 :EIG00031: 0.4515443 0.5194443 0.5527694 0.5824303 0.5872935 :EIG00036: 0.5872935 0.6074318 0.7365688 0.7878973 0.8015089 :EIG00041: 0.8015089 0.8120454 0.8764413 0.8793888 0.8885769 :EIG00046: 0.8885769 0.8981863 0.8981863 0.8999335 0.9016596 :EIG00051: 0.9100174 0.9100174 0.9148850 0.9187381 0.9233130 :EIG00056: 0.9233130 0.9543179 0.9732584 0.9994391 1.0321530 :EIG00061: 1.0550021 1.0895464 1.1238738 1.1238738 1.1242700 :EIG00066: 1.1297970 1.1297970 1.2247778 1.2978121 1.2978121 :EIG00071: 1.3100580 1.3895504 1.4507419 1.4507419 1.4807966 :EIG00076: 1.5036057 1.5182927 1.5725893 1.6784309 1.6784309 :EIG00081: 1.7025933 1.7505101 1.7505101 1.9065259 1.9474068 :EIG00086: 1.9474068 1.9628752 1.9912024 1.9912024 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383867 0.449971 2.00000000 :BAN00029: 29 0.403110 0.452500 2.00000000 :BAN00030: 30 0.425495 0.463591 2.00000000 :BAN00031: 31 0.451544 0.480241 2.00000000 :BAN00032: 32 0.466648 0.525425 2.00000000 :BAN00033: 33 0.492773 0.552769 2.00000000 :BAN00034: 34 0.495399 0.587683 1.99739693 :BAN00035: 35 0.523626 0.587683 1.99368921 :BAN00036: 36 0.532432 0.600495 1.78040623 :BAN00037: 37 0.552059 0.708909 0.12166014 :BAN00038: 38 0.553743 0.738305 0.10684749 :BAN00039: 39 0.629979 0.789305 0.00000000 :BAN00040: 40 0.630396 0.801509 0.00000000 :BAN00041: 41 0.792410 0.876147 0.00000000 :BAN00042: 42 0.812045 0.877479 0.00000000 :BAN00043: 43 0.856320 0.883532 0.00000000 Energy to separate low and high energystates: 0.16610 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08524 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1142 0.0246 2.0955 4.2790 0.0000 1.2560 1.3156 1.0659 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: 0.0968 -0.1866 6.0590 -3.2685 0.0898 -0.1324 0.0051 -0.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2537 0.4000 0.3155 0.4121 6.0244 0.5066 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.517420 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6840 0.0995 0.0103 0.5628 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1470 0.0175 -0.3377 0.0014 -1.4330 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6665 0.4116 0.0981 0.5005 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.429716 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 1.4799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3115 0.3253 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302568 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: 1.8918 5.0041 0.3810 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3486 0.3606 0.3460 0.1566 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.983282 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.365227993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211583950 Ry :2S 001: 2S -59.138757342 Ry :2PP001: 2P* -50.840773625 Ry :2P 001: 2P -49.923365820 Ry :3S 001: 3S -5.802926946 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.121 0.000 0.000 -396.121 :1S 002: 1S -152.082708093 Ry :2S 002: 2S -11.711401363 Ry :2PP002: 2P* -8.116814786 Ry :2P 002: 2P -8.049497062 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508622865 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 -2844.632453667 Ry :2S 004: 2S -451.616682830 Ry :2PP004: 2P* -425.830977042 Ry :2P 004: 2P -395.465629191 Ry :3S 004: 3S -95.621648450 Ry :3PP004: 3P* -84.755682724 Ry :3P 004: 3P -78.837204449 Ry :3DD004: 3D* -59.815348004 Ry :3D 004: 3D -58.549191711 Ry :4S 004: 4S -18.327846019 Ry :4PP004: 4P* -14.331058880 Ry :4P 004: 4P -13.073324210 Ry :4DD004: 4D* -6.524988888 Ry :4D 004: 4D -6.306887029 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174967 0.000000 14883.139249 14889.314217 :RTO002: 2 12.234711 0.000000 2355.955097 2368.189807 :RTO003: 3 15.205411 0.000000 304.046997 319.252408 :RTO004: 4 321.395276 0.000000 350518.765062 350840.160338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8679146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190712 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188852 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001401 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003056 :DIS : CHARGE DISTANCE ( 0.0023354 for atom 1 spin 1) 0.0008761 :BIG check (qbig,qrms,qtot) 0.778D-03 0.873D-03 0.876D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74309 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.121D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0137 Expected 0.1361 Next 0.1219 All 1.0159 :INFO : Bounds 0.516D-01 0.200D+00 0.821D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 1.014 PRED 0.136 NEXT 0.122 :INFO : DMIXM and Projections 0.516D-01 0.122D+00 :DIRP : |BROYD|= 0.414D-03 |PRATT|= 0.368D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.165D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188674 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.660 0.000 0.000 42.660 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.375 0.000 0.000 127.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 42.660 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 42.660000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.375000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51723E+00 :EFG001: EFG = 1.53924 *10**21 V / m**2 V20 TOT/SRF= 1.33302 -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 -0.76962 0.00000 0.00000 -0.76962 0.00000 0.00000 0.00000 -0.76962 0.00000 0.00000 -0.76962 0.00000 0.00000 0.00000 1.53924 0.00000 0.00000 1.53924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51492 *10**21 V / m**2 V20 TOT/SRF= -0.44594 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25746 0.00000 0.00000 0.25746 0.00000 0.00000 0.00000 0.25746 0.00000 0.00000 0.25746 0.00000 0.00000 0.00000 -0.51492 0.00000 0.00000 -0.51492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66540E+00 :EFG003: EFG = 1.23088 *10**21 V / m**2 V20 TOT/SRF= 1.06597 -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 -0.61544 0.00000 0.00000 -0.61544 0.00000 0.00000 0.00000 -0.61544 0.00000 0.00000 -0.61544 0.00000 0.00000 0.00000 1.23088 0.00000 0.00000 1.23088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10349E+00 :EFG004: EFG = 0.96409 *10**21 V / m**2 V20 TOT/SRF= 0.83492 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48204 0.00000 0.00000 -0.48204 0.00000 0.00000 0.00000 -0.48204 0.00000 0.00000 -0.48204 0.00000 0.00000 0.00000 0.96409 0.00000 0.00000 0.96409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 439.433 0.000 0.000 439.433 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 919.724 0.000 0.000 919.724 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748956E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126607E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126607E-02 :DEN : DENSITY INTEGRALS = -15949.657213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22427 -0.39416 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61841 0.22427 -0.84269 v5,v5c,v5x -1.20867 -0.39416 -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 0.35852 1.00371 -0.64519 v5,v5c,v5x 0.35852 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162120 -3.3162120 -3.3111048 -3.3111048 -3.3017693 :EIG00006: -3.3006202 -1.6921972 -1.6747508 -0.7686554 -0.6611122 :EIG00011: -0.5039184 -0.5039184 -0.4790673 -0.4688861 -0.4688861 :EIG00016: -0.3803226 -0.2199211 -0.1125189 0.2689430 0.3091659 :EIG00021: 0.3138371 0.3299707 0.3299707 0.3449111 0.3449111 :EIG00026: 0.3576500 0.4030271 0.4073149 0.4073149 0.4515411 :EIG00031: 0.4515411 0.5194237 0.5527117 0.5824185 0.5872592 :EIG00036: 0.5872592 0.6073719 0.7365659 0.7878997 0.8014914 :EIG00041: 0.8014914 0.8120536 0.8764022 0.8793964 0.8885848 :EIG00046: 0.8885848 0.8981936 0.8981936 0.8999424 0.9016655 :EIG00051: 0.9100239 0.9100239 0.9148778 0.9187447 0.9233193 :EIG00056: 0.9233193 0.9543339 0.9732562 0.9994479 1.0321533 :EIG00061: 1.0550166 1.0895371 1.1238662 1.1238662 1.1242755 :EIG00066: 1.1297932 1.1297932 1.2247750 1.2978097 1.2978097 :EIG00071: 1.3100574 1.3895441 1.4507344 1.4507344 1.4807704 :EIG00076: 1.5035892 1.5182848 1.5725962 1.6784180 1.6784180 :EIG00081: 1.7025688 1.7505097 1.7505097 1.9065239 1.9474048 :EIG00086: 1.9474048 1.9628689 1.9911939 1.9911939 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383855 0.449956 2.00000000 :BAN00029: 29 0.403051 0.452490 2.00000000 :BAN00030: 30 0.425447 0.463585 2.00000000 :BAN00031: 31 0.451541 0.480193 2.00000000 :BAN00032: 32 0.466615 0.525404 2.00000000 :BAN00033: 33 0.492752 0.552712 2.00000000 :BAN00034: 34 0.495359 0.587649 1.99742034 :BAN00035: 35 0.523584 0.587649 1.99381388 :BAN00036: 36 0.532403 0.600484 1.78019304 :BAN00037: 37 0.552026 0.708892 0.12169596 :BAN00038: 38 0.553711 0.738298 0.10687678 :BAN00039: 39 0.629932 0.789294 0.00000000 :BAN00040: 40 0.630350 0.801491 0.00000000 :BAN00041: 41 0.792395 0.876155 0.00000000 :BAN00042: 42 0.812054 0.877485 0.00000000 :BAN00043: 43 0.856325 0.883538 0.00000000 Energy to separate low and high energystates: 0.16606 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08522 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65295 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1144 0.0246 2.0955 4.2790 0.0000 1.2559 1.3156 1.0660 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: 0.0968 -0.1867 6.0590 -3.2686 0.0898 -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: 0.2537 0.4000 0.3155 0.4121 6.0246 0.5066 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.524699 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6840 0.0995 0.0103 0.5628 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1470 0.0175 -0.3376 0.0014 -1.4330 0.0004 -1.9361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6665 0.4116 0.0981 0.5004 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.428860 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419109 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3116 0.3253 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302571 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446540 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3487 0.3605 0.3460 0.1566 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.984812 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.366419031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211592858 Ry :2S 001: 2S -59.138777319 Ry :2PP001: 2P* -50.840791932 Ry :2P 001: 2P -49.923384280 Ry :3S 001: 3S -5.802969002 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.611 0.000 0.000 -396.611 :1S 002: 1S -152.082730583 Ry :2S 002: 2S -11.711421211 Ry :2PP002: 2P* -8.116834852 Ry :2P 002: 2P -8.049517118 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508653899 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.280 0.000 0.000 -792.280 :1S 004: 1S -2844.632489311 Ry :2S 004: 2S -451.616712199 Ry :2PP004: 2P* -425.831007765 Ry :2P 004: 2P -395.465659434 Ry :3S 004: 3S -95.621665683 Ry :3PP004: 3P* -84.755700573 Ry :3P 004: 3P -78.837221640 Ry :3DD004: 3D* -59.815366906 Ry :3D 004: 3D -58.549210386 Ry :4S 004: 4S -18.327848070 Ry :4PP004: 4P* -14.331060397 Ry :4P 004: 4P -13.073324931 Ry :4DD004: 4D* -6.524988152 Ry :4D 004: 4D -6.306886037 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175103 0.000000 14883.138980 14889.314083 :RTO002: 2 12.234725 0.000000 2355.955102 2368.189827 :RTO003: 3 15.205514 0.000000 304.047027 319.252541 :RTO004: 4 321.395228 0.000000 350518.767665 350840.162894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8681426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191085 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188674 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001853 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002482 :DIS : CHARGE DISTANCE ( 0.0021565 for atom 1 spin 1) 0.0008163 :BIG check (qbig,qrms,qtot) 0.719D-03 0.806D-03 0.816D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74302 DISTAN 0.157D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.112D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.176D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9284 Expected 0.1219 Next 0.1034 All 0.9287 :INFO : Bounds 0.556D-01 0.200D+00 0.967D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.819 RED 0.928 PRED 0.122 NEXT 0.103 :INFO : DMIXM and Projections 0.556D-01 0.103D+00 :DIRP : |BROYD|= 0.595D-03 |PRATT|= 0.360D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.165D-02 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7282473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709781 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188691 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.822 0.000 0.000 42.822 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 42.822 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 42.822000000 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 -------- --------- :ITE318:318. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51717E+00 :EFG001: EFG = 1.52744 *10**21 V / m**2 V20 TOT/SRF= 1.32281 -0.07388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76372 0.00000 0.00000 -0.76372 0.00000 0.00000 0.00000 -0.76372 0.00000 0.00000 -0.76372 0.00000 0.00000 0.00000 1.52744 0.00000 0.00000 1.52744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51324 *10**21 V / m**2 V20 TOT/SRF= -0.44448 -0.04974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25662 0.00000 0.00000 0.25662 0.00000 0.00000 0.00000 0.25662 0.00000 0.00000 0.25662 0.00000 0.00000 0.00000 -0.51324 0.00000 0.00000 -0.51324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.23047 *10**21 V / m**2 V20 TOT/SRF= 1.06562 -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 -0.61524 0.00000 0.00000 -0.61524 0.00000 0.00000 0.00000 -0.61524 0.00000 0.00000 -0.61524 0.00000 0.00000 0.00000 1.23047 0.00000 0.00000 1.23047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.96869 *10**21 V / m**2 V20 TOT/SRF= 0.83891 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48434 0.00000 0.00000 -0.48434 0.00000 0.00000 0.00000 -0.48434 0.00000 0.00000 -0.48434 0.00000 0.00000 0.00000 0.96869 0.00000 0.00000 0.96869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 440.415 0.000 0.000 440.415 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 919.922 0.000 0.000 919.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4654686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126687E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126687E-02 :DEN : DENSITY INTEGRALS = -15949.651067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61839 0.22429 -0.84268 v5,v5c,v5x -1.20875 -0.39425 -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 0.35851 1.00370 -0.64519 v5,v5c,v5x 0.35851 1.00370 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162704 -3.3162704 -3.3111631 -3.3111631 -3.3017954 :EIG00006: -3.3006462 -1.6921938 -1.6747477 -0.7686426 -0.6610973 :EIG00011: -0.5039113 -0.5039113 -0.4790625 -0.4688795 -0.4688795 :EIG00016: -0.3803204 -0.2199602 -0.1125502 0.2689339 0.3091468 :EIG00021: 0.3138530 0.3299797 0.3299797 0.3448775 0.3448775 :EIG00026: 0.3576321 0.4029617 0.4072791 0.4072791 0.4515512 :EIG00031: 0.4515512 0.5193998 0.5526484 0.5824049 0.5872196 :EIG00036: 0.5872196 0.6073072 0.7365632 0.7878967 0.8014695 :EIG00041: 0.8014695 0.8120552 0.8763554 0.8793903 0.8885780 :EIG00046: 0.8885780 0.8981869 0.8981869 0.8999365 0.9016594 :EIG00051: 0.9100149 0.9100149 0.9148646 0.9187387 0.9233100 :EIG00056: 0.9233100 0.9543456 0.9732408 0.9994521 1.0321461 :EIG00061: 1.0550254 1.0895235 1.1238549 1.1238549 1.1242829 :EIG00066: 1.1297847 1.1297847 1.2247690 1.2978065 1.2978065 :EIG00071: 1.3100571 1.3895320 1.4507211 1.4507211 1.4807375 :EIG00076: 1.5035662 1.5182741 1.5726011 1.6784021 1.6784021 :EIG00081: 1.7025357 1.7505095 1.7505095 1.9065186 1.9474008 :EIG00086: 1.9474008 1.9628601 1.9911810 1.9911810 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383850 0.449946 2.00000000 :BAN00029: 29 0.402985 0.452488 2.00000000 :BAN00030: 30 0.425395 0.463593 2.00000000 :BAN00031: 31 0.451551 0.480140 2.00000000 :BAN00032: 32 0.466578 0.525379 2.00000000 :BAN00033: 33 0.492730 0.552648 2.00000000 :BAN00034: 34 0.495314 0.587610 1.99744712 :BAN00035: 35 0.523536 0.587610 1.99395910 :BAN00036: 36 0.532369 0.600473 1.77994846 :BAN00037: 37 0.551991 0.708872 0.12173632 :BAN00038: 38 0.553675 0.738291 0.10690900 :BAN00039: 39 0.629879 0.789279 0.00000000 :BAN00040: 40 0.630298 0.801469 0.00000000 :BAN00041: 41 0.792375 0.876149 0.00000000 :BAN00042: 42 0.812055 0.877479 0.00000000 :BAN00043: 43 0.856320 0.883531 0.00000000 Energy to separate low and high energystates: 0.16602 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08520 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1146 0.0246 2.0955 4.2790 0.0000 1.2558 1.3157 1.0661 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: 0.0968 -0.1867 6.0590 -3.2686 0.0898 -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: 0.2537 0.4000 0.3155 0.4121 6.0248 0.5066 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.531493 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6839 0.0995 0.0103 0.5627 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1471 0.0175 -0.3375 0.0014 -1.4331 0.0004 -1.9360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6664 0.4116 0.0981 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.427870 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419081 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3116 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302621 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: 1.8918 5.0041 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3605 0.3460 0.1566 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.986736 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.367750910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211621329 Ry :2S 001: 2S -59.138811120 Ry :2PP001: 2P* -50.840824970 Ry :2P 001: 2P -49.923417391 Ry :3S 001: 3S -5.803015796 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.381 0.000 0.000 -397.381 :1S 002: 1S -152.082771654 Ry :2S 002: 2S -11.711458168 Ry :2PP002: 2P* -8.116872280 Ry :2P 002: 2P -8.049554520 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508641332 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.394 0.000 0.000 -792.394 :1S 004: 1S -2844.632552339 Ry :2S 004: 2S -451.616766521 Ry :2PP004: 2P* -425.831063867 Ry :2P 004: 2P -395.465714901 Ry :3S 004: 3S -95.621705366 Ry :3PP004: 3P* -84.755740994 Ry :3P 004: 3P -78.837261291 Ry :3DD004: 3D* -59.815408515 Ry :3D 004: 3D -58.549251726 Ry :4S 004: 4S -18.327870190 Ry :4PP004: 4P* -14.331081822 Ry :4P 004: 4P -13.073345358 Ry :4DD004: 4D* -6.525006540 Ry :4D 004: 4D -6.306904083 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175225 0.000000 14883.139014 14889.314239 :RTO002: 2 12.234795 0.000000 2355.955120 2368.189915 :RTO003: 3 15.205510 0.000000 304.047025 319.252535 :RTO004: 4 321.396045 0.000000 350518.770972 350840.167017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7282473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709781 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188691 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001648 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002158 :DIS : CHARGE DISTANCE ( 0.0019821 for atom 1 spin 1) 0.0007519 :BIG check (qbig,qrms,qtot) 0.661D-03 0.743D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74255 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.103D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.175D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9038 Expected 0.1034 Next 0.0814 All 0.9185 :INFO : Bounds 0.605D-01 0.200D+00 0.123D+01 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 0.904 PRED 0.103 NEXT 0.081 :INFO : DMIXM and Projections 0.605D-01 0.814D-01 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.341D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.165D-02 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.034 0.000 0.000 43.034 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 43.034 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 43.034000000 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 -------- --------- :ITE319:319. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.50936 *10**21 V / m**2 V20 TOT/SRF= 1.30715 -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 -0.75468 0.00000 0.00000 -0.75468 0.00000 0.00000 0.00000 -0.75468 0.00000 0.00000 -0.75468 0.00000 0.00000 0.00000 1.50936 0.00000 0.00000 1.50936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51095 *10**21 V / m**2 V20 TOT/SRF= -0.44250 -0.04975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 0.25548 0.00000 0.00000 0.25548 0.00000 0.00000 0.00000 -0.51095 0.00000 0.00000 -0.51095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22958 *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 1.22958 0.00000 0.00000 1.22958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10353E+00 :EFG004: EFG = 0.98053 *10**21 V / m**2 V20 TOT/SRF= 0.84916 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49027 0.00000 0.00000 -0.49027 0.00000 0.00000 0.00000 -0.49027 0.00000 0.00000 -0.49027 0.00000 0.00000 0.00000 0.98053 0.00000 0.00000 0.98053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.820 0.000 0.000 441.820 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 919.655 0.000 0.000 919.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653760E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749330E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126837E-02 :DEN : DENSITY INTEGRALS = -15949.641199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39435 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20886 -0.39435 -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 0.35850 1.00368 -0.64519 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163495 -3.3163495 -3.3112421 -3.3112421 -3.3018309 :EIG00006: -3.3006816 -1.6921985 -1.6747531 -0.7686216 -0.6610683 :EIG00011: -0.5039096 -0.5039096 -0.4790629 -0.4688791 -0.4688791 :EIG00016: -0.3803193 -0.2200144 -0.1125946 0.2689232 0.3091203 :EIG00021: 0.3138796 0.3299957 0.3299957 0.3448324 0.3448324 :EIG00026: 0.3576105 0.4028741 0.4072306 0.4072306 0.4515715 :EIG00031: 0.4515715 0.5193687 0.5525631 0.5823868 0.5871666 :EIG00036: 0.5871666 0.6072204 0.7365593 0.7878886 0.8014386 :EIG00041: 0.8014386 0.8120520 0.8762912 0.8793710 0.8885572 :EIG00046: 0.8885572 0.8981674 0.8981674 0.8999171 0.9016420 :EIG00051: 0.9099913 0.9099913 0.9148446 0.9187206 0.9232854 :EIG00056: 0.9232854 0.9543549 0.9732111 0.9994523 1.0321312 :EIG00061: 1.0550303 1.0895033 1.1238376 1.1238376 1.1242924 :EIG00066: 1.1297705 1.1297705 1.2247586 1.2978013 1.2978013 :EIG00071: 1.3100564 1.3895130 1.4506997 1.4506997 1.4806918 :EIG00076: 1.5035338 1.5182586 1.5726048 1.6783804 1.6783804 :EIG00081: 1.7024900 1.7505082 1.7505082 1.9065093 1.9473935 :EIG00086: 1.9473935 1.9628480 1.9911624 1.9911624 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383846 0.449923 2.00000000 :BAN00029: 29 0.402898 0.452492 2.00000000 :BAN00030: 30 0.425329 0.463609 2.00000000 :BAN00031: 31 0.451571 0.480070 2.00000000 :BAN00032: 32 0.466529 0.525346 2.00000000 :BAN00033: 33 0.492699 0.552563 2.00000000 :BAN00034: 34 0.495254 0.587558 1.99748054 :BAN00035: 35 0.523473 0.587558 1.99415202 :BAN00036: 36 0.532324 0.600459 1.77962005 :BAN00037: 37 0.551942 0.708845 0.12179299 :BAN00038: 38 0.553626 0.738280 0.10695440 :BAN00039: 39 0.629809 0.789257 0.00000000 :BAN00040: 40 0.630227 0.801439 0.00000000 :BAN00041: 41 0.792346 0.876131 0.00000000 :BAN00042: 42 0.812052 0.877462 0.00000000 :BAN00043: 43 0.856305 0.883511 0.00000000 Energy to separate low and high energystates: 0.16596 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08517 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1149 0.0246 2.0955 4.2791 0.0000 1.2556 1.3158 1.0663 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: 0.0968 -0.1868 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3155 0.4120 6.0251 0.5065 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.540913 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6839 0.0995 0.0103 0.5627 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1471 0.0175 -0.3374 0.0014 -1.4331 0.0004 -1.9358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6664 0.4116 0.0981 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.426452 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419001 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3115 0.3252 0.0162 0.3690 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.302719 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446533 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3486 0.3605 0.3460 0.1566 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.989219 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.369582612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211674396 Ry :2S 001: 2S -59.138867624 Ry :2PP001: 2P* -50.840881126 Ry :2P 001: 2P -49.923473586 Ry :3S 001: 3S -5.803079567 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.499 0.000 0.000 -398.499 :1S 002: 1S -152.082835402 Ry :2S 002: 2S -11.711515816 Ry :2PP002: 2P* -8.116930715 Ry :2P 002: 2P -8.049612910 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508595059 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.000 0.000 0.000 -792.000 :1S 004: 1S -2844.632652769 Ry :2S 004: 2S -451.616853924 Ry :2PP004: 2P* -425.831153878 Ry :2P 004: 2P -395.465803979 Ry :3S 004: 3S -95.621772211 Ry :3PP004: 3P* -84.755808867 Ry :3P 004: 3P -78.837328107 Ry :3DD004: 3D* -59.815477999 Ry :3D 004: 3D -58.549320840 Ry :4S 004: 4S -18.327913478 Ry :4PP004: 4P* -14.331124145 Ry :4P 004: 4P -13.073386308 Ry :4DD004: 4D* -6.525044566 Ry :4D 004: 4D -6.306941628 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175340 0.000000 14883.139340 14889.314679 :RTO002: 2 12.234916 0.000000 2355.955149 2368.190065 :RTO003: 3 15.205424 0.000000 304.047000 319.252424 :RTO004: 4 321.397731 0.000000 350518.775674 350840.173404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8686842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190007 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000863 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002139 :DIS : CHARGE DISTANCE ( 0.0017567 for atom 1 spin 1) 0.0006684 :BIG check (qbig,qrms,qtot) 0.586D-03 0.663D-03 0.668D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74160 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.910D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.177D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.8498 Expected 0.0814 Next 0.0900 All 0.8784 :INFO : Bounds 0.689D-01 0.200D+00 0.111D+01 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 0.850 PRED 0.081 NEXT 0.090 :INFO : DMIXM and Projections 0.689D-01 0.900D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.313D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.164D-02 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188868 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.321 0.000 0.000 43.321 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 43.321 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 43.321000000 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 -------- --------- :ITE320:320. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.50746 *10**21 V / m**2 V20 TOT/SRF= 1.30550 -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 -0.75373 0.00000 0.00000 -0.75373 0.00000 0.00000 0.00000 -0.75373 0.00000 0.00000 -0.75373 0.00000 0.00000 0.00000 1.50746 0.00000 0.00000 1.50746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51086 *10**21 V / m**2 V20 TOT/SRF= -0.44241 -0.04975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25543 0.00000 0.00000 0.25543 0.00000 0.00000 0.00000 0.25543 0.00000 0.00000 0.25543 0.00000 0.00000 0.00000 -0.51086 0.00000 0.00000 -0.51086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22942 *10**21 V / m**2 V20 TOT/SRF= 1.06471 -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 -0.61471 0.00000 0.00000 -0.61471 0.00000 0.00000 0.00000 -0.61471 0.00000 0.00000 -0.61471 0.00000 0.00000 0.00000 1.22942 0.00000 0.00000 1.22942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10353E+00 :EFG004: EFG = 0.98221 *10**21 V / m**2 V20 TOT/SRF= 0.85062 0.00482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49111 0.00000 0.00000 -0.49111 0.00000 0.00000 0.00000 -0.49111 0.00000 0.00000 -0.49111 0.00000 0.00000 0.00000 0.98221 0.00000 0.00000 0.98221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.769 0.000 0.000 441.769 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.571 0.000 0.000 919.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749334E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :DEN : DENSITY INTEGRALS = -15949.640730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39436 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20886 -0.39436 -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 0.35850 1.00368 -0.64518 v5,v5c,v5x 0.35850 1.00368 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163563 -3.3163563 -3.3112490 -3.3112490 -3.3018328 :EIG00006: -3.3006836 -1.6921995 -1.6747542 -0.7686230 -0.6610701 :EIG00011: -0.5039111 -0.5039111 -0.4790632 -0.4688805 -0.4688805 :EIG00016: -0.3803198 -0.2200138 -0.1125945 0.2689214 0.3091194 :EIG00021: 0.3138777 0.3299942 0.3299942 0.3448313 0.3448313 :EIG00026: 0.3576088 0.4028693 0.4072300 0.4072300 0.4515697 :EIG00031: 0.4515697 0.5193679 0.5525571 0.5823853 0.5871644 :EIG00036: 0.5871644 0.6072137 0.7365584 0.7878879 0.8014366 :EIG00041: 0.8014366 0.8120518 0.8762888 0.8793698 0.8885559 :EIG00046: 0.8885559 0.8981669 0.8981669 0.8999163 0.9016414 :EIG00051: 0.9099907 0.9099907 0.9148454 0.9187197 0.9232842 :EIG00056: 0.9232842 0.9543533 0.9732104 0.9994510 1.0321311 :EIG00061: 1.0550286 1.0895026 1.1238369 1.1238369 1.1242913 :EIG00066: 1.1297703 1.1297703 1.2247578 1.2978005 1.2978005 :EIG00071: 1.3100558 1.3895129 1.4506989 1.4506989 1.4806906 :EIG00076: 1.5035342 1.5182581 1.5726039 1.6783800 1.6783800 :EIG00081: 1.7024910 1.7505066 1.7505066 1.9065089 1.9473924 :EIG00086: 1.9473924 1.9628485 1.9911627 1.9911627 ******************************************************** :KPT : NUMBER 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 0.449922 2.00000000 :BAN00029: 29 0.402893 0.452490 2.00000000 :BAN00030: 30 0.425325 0.463607 2.00000000 :BAN00031: 31 0.451570 0.480066 2.00000000 :BAN00032: 32 0.466527 0.525345 2.00000000 :BAN00033: 33 0.492697 0.552557 2.00000000 :BAN00034: 34 0.495251 0.587556 1.99748148 :BAN00035: 35 0.523469 0.587556 1.99415444 :BAN00036: 36 0.532321 0.600458 1.77961116 :BAN00037: 37 0.551939 0.708843 0.12179594 :BAN00038: 38 0.553624 0.738279 0.10695698 :BAN00039: 39 0.629804 0.789255 0.00000000 :BAN00040: 40 0.630223 0.801437 0.00000000 :BAN00041: 41 0.792344 0.876130 0.00000000 :BAN00042: 42 0.812052 0.877461 0.00000000 :BAN00043: 43 0.856304 0.883511 0.00000000 Energy to separate low and high energystates: 0.16596 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08517 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1149 0.0246 2.0955 4.2791 0.0000 1.2556 1.3158 1.0663 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: 0.0968 -0.1868 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3155 0.4120 6.0251 0.5065 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.542087 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6839 0.0995 0.0103 0.5627 1.1212 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1471 0.0175 -0.3374 0.0014 -1.4331 0.0004 -1.9358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6664 0.4116 0.0981 0.5004 0.0098 0.5104 :VZZ002: EFG INSIDE SPHERE 2 = -0.426389 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419000 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3115 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302729 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446531 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3486 0.3605 0.3460 0.1566 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.989198 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.369735971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211682235 Ry :2S 001: 2S -59.138876578 Ry :2PP001: 2P* -50.840890029 Ry :2P 001: 2P -49.923482493 Ry :3S 001: 3S -5.803085177 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 -152.082835483 Ry :2S 002: 2S -11.711515925 Ry :2PP002: 2P* -8.116930856 Ry :2P 002: 2P -8.049613050 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508595635 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.904 0.000 0.000 -791.904 :1S 004: 1S -2844.632655700 Ry :2S 004: 2S -451.616856075 Ry :2PP004: 2P* -425.831156186 Ry :2P 004: 2P -395.465806231 Ry :3S 004: 3S -95.621773292 Ry :3PP004: 3P* -84.755809997 Ry :3P 004: 3P -78.837329196 Ry :3DD004: 3D* -59.815479205 Ry :3D 004: 3D -58.549322028 Ry :4S 004: 4S -18.327914251 Ry :4PP004: 4P* -14.331124931 Ry :4P 004: 4P -13.073387103 Ry :4DD004: 4D* -6.525045386 Ry :4D 004: 4D -6.306942451 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175326 0.000000 14883.139433 14889.314759 :RTO002: 2 12.234912 0.000000 2355.955147 2368.190059 :RTO003: 3 15.205421 0.000000 304.046998 319.252419 :RTO004: 4 321.397700 0.000000 350518.775846 350840.173546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8687115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9032157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190003 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188868 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000854 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002117 :DIS : CHARGE DISTANCE ( 0.0017238 for atom 1 spin 1) 0.0006573 :BIG check (qbig,qrms,qtot) 0.575D-03 0.651D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74152 DISTAN 0.112D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.891D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.9800 Expected 0.0900 Next 0.0738 All 0.9794 :INFO : Bounds 0.703D-01 0.200D+00 0.135D+01 0.703D-01 :DIRM : MEMORY 8/8 RESCALE 3.646 RED 0.980 PRED 0.090 NEXT 0.074 :INFO : DMIXM and Projections 0.703D-01 0.738D-01 :DIRP : |BROYD|= 0.731D-03 |PRATT|= 0.309D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.208D-02 |PRATT|= 0.164D-02 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7284020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.309 0.000 0.000 43.309 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 43.309 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 43.309000000 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 -------- --------- :ITE321:321. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.49619 *10**21 V / m**2 V20 TOT/SRF= 1.29574 -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 -0.74809 0.00000 0.00000 -0.74809 0.00000 0.00000 0.00000 -0.74809 0.00000 0.00000 -0.74809 0.00000 0.00000 0.00000 1.49619 0.00000 0.00000 1.49619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51008 *10**21 V / m**2 V20 TOT/SRF= -0.44174 -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 0.25504 0.00000 0.00000 0.25504 0.00000 0.00000 0.00000 0.25504 0.00000 0.00000 0.25504 0.00000 0.00000 0.00000 -0.51008 0.00000 0.00000 -0.51008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22848 *10**21 V / m**2 V20 TOT/SRF= 1.06389 -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 -0.61424 0.00000 0.00000 -0.61424 0.00000 0.00000 0.00000 -0.61424 0.00000 0.00000 -0.61424 0.00000 0.00000 0.00000 1.22848 0.00000 0.00000 1.22848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.99197 *10**21 V / m**2 V20 TOT/SRF= 0.85908 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49599 0.00000 0.00000 -0.49599 0.00000 0.00000 0.00000 -0.49599 0.00000 0.00000 -0.49599 0.00000 0.00000 0.00000 0.99197 0.00000 0.00000 0.99197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 441.607 0.000 0.000 441.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.995 0.000 0.000 918.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126801E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126801E-02 :DEN : DENSITY INTEGRALS = -15949.638623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39437 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20889 -0.39437 -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 0.35849 1.00367 -0.64518 v5,v5c,v5x 0.35849 1.00367 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3164093 -3.3164093 -3.3113021 -3.3113021 -3.3018561 :EIG00006: -3.3007069 -1.6921983 -1.6747526 -0.7686268 -0.6610768 :EIG00011: -0.5039125 -0.5039125 -0.4790592 -0.4688814 -0.4688814 :EIG00016: -0.3803186 -0.2200158 -0.1125981 0.2689108 0.3091102 :EIG00021: 0.3138718 0.3299892 0.3299892 0.3448168 0.3448168 :EIG00026: 0.3575962 0.4028281 0.4072197 0.4072197 0.4515624 :EIG00031: 0.4515624 0.5193534 0.5525096 0.5823713 0.5871406 :EIG00036: 0.5871406 0.6071614 0.7365539 0.7878846 0.8014204 :EIG00041: 0.8014204 0.8120551 0.8762664 0.8793720 0.8885574 :EIG00046: 0.8885574 0.8981715 0.8981715 0.8999196 0.9016443 :EIG00051: 0.9099951 0.9099951 0.9148485 0.9187223 0.9232857 :EIG00056: 0.9232857 0.9543500 0.9732111 0.9994485 1.0321339 :EIG00061: 1.0550258 1.0894976 1.1238326 1.1238326 1.1242878 :EIG00066: 1.1297709 1.1297709 1.2247547 1.2977975 1.2977975 :EIG00071: 1.3100540 1.3895125 1.4506945 1.4506945 1.4806780 :EIG00076: 1.5035329 1.5182539 1.5726021 1.6783748 1.6783748 :EIG00081: 1.7024919 1.7505000 1.7505000 1.9065067 1.9473872 :EIG00086: 1.9473872 1.9628506 1.9911632 1.9911632 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383834 0.449911 2.00000000 :BAN00029: 29 0.402852 0.452482 2.00000000 :BAN00030: 30 0.425292 0.463598 2.00000000 :BAN00031: 31 0.451562 0.480030 2.00000000 :BAN00032: 32 0.466503 0.525330 2.00000000 :BAN00033: 33 0.492676 0.552510 2.00000000 :BAN00034: 34 0.495222 0.587533 1.99749238 :BAN00035: 35 0.523436 0.587533 1.99420112 :BAN00036: 36 0.532295 0.600445 1.77952212 :BAN00037: 37 0.551915 0.708827 0.12181413 :BAN00038: 38 0.553598 0.738272 0.10697025 :BAN00039: 39 0.629765 0.789244 0.00000000 :BAN00040: 40 0.630184 0.801420 0.00000000 :BAN00041: 41 0.792329 0.876131 0.00000000 :BAN00042: 42 0.812055 0.877462 0.00000000 :BAN00043: 43 0.856305 0.883512 0.00000000 Energy to separate low and high energystates: 0.16595 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08515 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65287 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1152 0.0246 2.0955 4.2790 0.0000 1.2556 1.3159 1.0664 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: 0.0968 -0.1868 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3155 0.4120 6.0254 0.5065 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.548663 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6838 0.0995 0.0103 0.5627 1.1211 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1471 0.0175 -0.3374 0.0014 -1.4331 0.0004 -1.9357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6663 0.4116 0.0981 0.5003 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.425795 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419002 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3940 4.3115 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.302811 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446501 :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 0.3809 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3605 0.3459 0.1566 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.989376 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370836393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211736410 Ry :2S 001: 2S -59.138937873 Ry :2PP001: 2P* -50.840950887 Ry :2P 001: 2P -49.923543388 Ry :3S 001: 3S -5.803130214 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.330 0.000 0.000 -398.330 :1S 002: 1S -152.082830958 Ry :2S 002: 2S -11.711513892 Ry :2PP002: 2P* -8.116928813 Ry :2P 002: 2P -8.049611010 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508601282 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.277 0.000 0.000 -791.277 :1S 004: 1S -2844.632660271 Ry :2S 004: 2S -451.616856626 Ry :2PP004: 2P* -425.831157539 Ry :2P 004: 2P -395.465807298 Ry :3S 004: 3S -95.621768523 Ry :3PP004: 3P* -84.755805470 Ry :3P 004: 3P -78.837324475 Ry :3DD004: 3D* -59.815475040 Ry :3D 004: 3D -58.549317784 Ry :4S 004: 4S -18.327908926 Ry :4PP004: 4P* -14.331119744 Ry :4P 004: 4P -13.073382048 Ry :4DD004: 4D* -6.525040648 Ry :4D 004: 4D -6.306937757 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175299 0.000000 14883.139902 14889.315201 :RTO002: 2 12.234866 0.000000 2355.955113 2368.189979 :RTO003: 3 15.205424 0.000000 304.046992 319.252415 :RTO004: 4 321.397288 0.000000 350518.776636 350840.173924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8689501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9031512 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190022 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7284020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000869 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001832 :DIS : CHARGE DISTANCE ( 0.0014729 for atom 1 spin 1) 0.0005682 :BIG check (qbig,qrms,qtot) 0.491D-03 0.558D-03 0.568D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74108 DISTAN 0.968D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.754D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.257D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.8564 Expected 0.0738 Next 0.2157 All 0.8473 :INFO : Bounds 0.830D-01 0.200D+00 0.464D+00 0.830D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 0.856 PRED 0.074 NEXT 0.216 :INFO : DMIXM and Projections 0.830D-01 0.216D+00 :DIRP : |BROYD|= 0.371D-02 |PRATT|= 0.355D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.165D-02 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.277 0.000 0.000 43.277 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.718 0.000 0.000 127.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.277 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.277000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.718000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.43351 *10**21 V / m**2 V20 TOT/SRF= 1.24146 -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 -0.71676 0.00000 0.00000 -0.71676 0.00000 0.00000 0.00000 -0.71676 0.00000 0.00000 -0.71676 0.00000 0.00000 0.00000 1.43351 0.00000 0.00000 1.43351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33822E+00 :EFG002: EFG = -0.50285 *10**21 V / m**2 V20 TOT/SRF= -0.43548 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25142 0.00000 0.00000 0.25142 0.00000 0.00000 0.00000 0.25142 0.00000 0.00000 0.25142 0.00000 0.00000 0.00000 -0.50285 0.00000 0.00000 -0.50285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22508 *10**21 V / m**2 V20 TOT/SRF= 1.06095 -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 -0.61254 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 1.22508 0.00000 0.00000 1.22508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 1.02339 *10**21 V / m**2 V20 TOT/SRF= 0.88628 0.00474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 0.00000 0.00000 0.00000 1.02339 0.00000 0.00000 1.02339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.902 0.000 0.000 443.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.758 0.000 0.000 917.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4648372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4648372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749549E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749549E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126843E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126843E-02 :DEN : DENSITY INTEGRALS = -15949.620567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39473 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22440 -0.84267 v5,v5c,v5x -1.20925 -0.39473 -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 0.35845 1.00361 -0.64516 v5,v5c,v5x 0.35845 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167932 -3.3167932 -3.3116865 -3.3116865 -3.3020587 :EIG00006: -3.3009096 -1.6921392 -1.6746937 -0.7685676 -0.6610211 :EIG00011: -0.5038523 -0.5038523 -0.4789975 -0.4688215 -0.4688215 :EIG00016: -0.3802790 -0.2201470 -0.1127113 0.2688591 0.3090079 :EIG00021: 0.3139325 0.3300293 0.3300293 0.3446422 0.3446422 :EIG00026: 0.3575032 0.4024631 0.4070620 0.4070620 0.4515996 :EIG00031: 0.4515996 0.5191942 0.5521314 0.5822575 0.5869083 :EIG00036: 0.5869083 0.6067615 0.7365353 0.7878716 0.8012848 :EIG00041: 0.8012848 0.8120945 0.8760342 0.8794193 0.8885989 :EIG00046: 0.8885989 0.8982151 0.8982151 0.8999650 0.9016784 :EIG00051: 0.9100355 0.9100355 0.9148218 0.9187647 0.9233217 :EIG00056: 0.9233217 0.9544076 0.9732071 0.9994843 1.0321483 :EIG00061: 1.0550814 1.0894466 1.1237936 1.1237936 1.1243133 :EIG00066: 1.1297653 1.1297653 1.2247405 1.2977893 1.2977893 :EIG00071: 1.3100602 1.3894816 1.4506513 1.4506513 1.4805239 :EIG00076: 1.5034499 1.5182047 1.5726297 1.6783059 1.6783059 :EIG00081: 1.7023877 1.7504975 1.7504975 1.9064851 1.9473683 :EIG00086: 1.9473683 1.9628320 1.9911246 1.9911246 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383799 0.449754 2.00000000 :BAN00029: 29 0.402487 0.452469 2.00000000 :BAN00030: 30 0.425038 0.463619 2.00000000 :BAN00031: 31 0.451600 0.479721 2.00000000 :BAN00032: 32 0.466282 0.525164 2.00000000 :BAN00033: 33 0.492522 0.552131 2.00000000 :BAN00034: 34 0.494956 0.587305 1.99759828 :BAN00035: 35 0.523148 0.587305 1.99480349 :BAN00036: 36 0.532076 0.600348 1.77853620 :BAN00037: 37 0.551704 0.708703 0.12197809 :BAN00038: 38 0.553382 0.738228 0.10708394 :BAN00039: 39 0.629446 0.789155 0.00000000 :BAN00040: 40 0.629866 0.801285 0.00000000 :BAN00041: 41 0.792206 0.876176 0.00000000 :BAN00042: 42 0.812095 0.877494 0.00000000 :BAN00043: 43 0.856325 0.883537 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65269 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3746 6.1169 0.0246 2.0955 4.2791 0.0000 1.2552 1.3164 1.0671 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3999 0.3155 0.4119 6.0270 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.585759 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6835 0.0994 0.0103 0.5625 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4330 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4108 1.6659 0.4115 0.0980 0.5001 0.0098 0.5101 :VZZ002: EFG INSIDE SPHERE 2 = -0.420387 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3251 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.303405 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446276 :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 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3485 0.3604 0.3458 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.995650 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378426750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517907914 = 26.1520892248 sum_i Sigma_oo(i)*n(i)/2= 81.734497156 *n/2= 81.7214841186 :EORB -0.58353420725 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212012093 Ry :2S 001: 2S -59.139259252 Ry :2PP001: 2P* -50.841267242 Ry :2P 001: 2P -49.923860201 Ry :3S 001: 3S -5.803457597 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.061 0.000 0.000 -400.061 :1S 002: 1S -152.082908306 Ry :2S 002: 2S -11.711595281 Ry :2PP002: 2P* -8.117010602 Ry :2P 002: 2P -8.049692788 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508568089 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.868 0.000 0.000 -789.868 :1S 004: 1S -2844.632764960 Ry :2S 004: 2S -451.616930462 Ry :2PP004: 2P* -425.831237726 Ry :2P 004: 2P -395.465885226 Ry :3S 004: 3S -95.621792424 Ry :3PP004: 3P* -84.755831818 Ry :3P 004: 3P -78.837348418 Ry :3DD004: 3D* -59.815505335 Ry :3D 004: 3D -58.549347209 Ry :4S 004: 4S -18.327889155 Ry :4PP004: 4P* -14.331098817 Ry :4P 004: 4P -13.073359223 Ry :4DD004: 4D* -6.525014336 Ry :4D 004: 4D -6.306910818 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175800 0.000000 14883.140861 14889.316661 :RTO002: 2 12.234829 0.000000 2355.954986 2368.189815 :RTO003: 3 15.205471 0.000000 304.046999 319.252470 :RTO004: 4 321.396771 0.000000 350518.786556 350840.183327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000532 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001160 :DIS : CHARGE DISTANCE ( 0.0002092 for atom 1 spin 1) 0.0001192 :BIG check (qbig,qrms,qtot) 0.697D-04 0.934D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73913 DISTAN 0.459D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.127D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.163D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.3559 Expected 0.2157 Next 0.8309 All 0.1909 :INFO : Bounds 0.166D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 0.356 PRED 0.216 NEXT 0.831 :INFO : DMIXM and Projections 0.120D+00 0.831D+00 :DIRP : |BROYD|= 0.490D-03 |PRATT|= 0.228D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.456D-03 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434513 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.517444 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.841 0.000 0.000 43.841 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.890 0.000 0.000 127.890 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.841 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.890 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.841000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.890000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51686E+00 :EFG001: EFG = 1.44192 *10**21 V / m**2 V20 TOT/SRF= 1.24874 -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 -0.72096 0.00000 0.00000 -0.72096 0.00000 0.00000 0.00000 -0.72096 0.00000 0.00000 -0.72096 0.00000 0.00000 0.00000 1.44192 0.00000 0.00000 1.44192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33822E+00 :EFG002: EFG = -0.50524 *10**21 V / m**2 V20 TOT/SRF= -0.43755 -0.04987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25262 0.00000 0.00000 0.25262 0.00000 0.00000 0.00000 0.25262 0.00000 0.00000 0.25262 0.00000 0.00000 0.00000 -0.50524 0.00000 0.00000 -0.50524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22544 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -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 -0.61272 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 1.22544 0.00000 0.00000 1.22544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.01988 *10**21 V / m**2 V20 TOT/SRF= 0.88324 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50994 0.00000 0.00000 -0.50994 0.00000 0.00000 0.00000 -0.50994 0.00000 0.00000 -0.50994 0.00000 0.00000 0.00000 1.01988 0.00000 0.00000 1.01988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 916.999 0.000 0.000 916.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849379E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126838E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126838E-02 :DEN : DENSITY INTEGRALS = -15949.627590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20927 -0.39475 -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 0.35845 1.00361 -0.64516 v5,v5c,v5x 0.35845 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167803 -3.3167803 -3.3116735 -3.3116735 -3.3020630 :EIG00006: -3.3009138 -1.6921237 -1.6746787 -0.7685503 -0.6609991 :EIG00011: -0.5038354 -0.5038354 -0.4789883 -0.4688054 -0.4688054 :EIG00016: -0.3802675 -0.2201531 -0.1127099 0.2688707 0.3090121 :EIG00021: 0.3139532 0.3300463 0.3300463 0.3446395 0.3446395 :EIG00026: 0.3575112 0.4024656 0.4070592 0.4070592 0.4516198 :EIG00031: 0.4516198 0.5191884 0.5521391 0.5822618 0.5869050 :EIG00036: 0.5869050 0.6067732 0.7365455 0.7878776 0.8012922 :EIG00041: 0.8012922 0.8121050 0.8760325 0.8794441 0.8886237 :EIG00046: 0.8886237 0.8982332 0.8982332 0.8999862 0.9016975 :EIG00051: 0.9100556 0.9100556 0.9148175 0.9187878 0.9233470 :EIG00056: 0.9233470 0.9544236 0.9732245 0.9995021 1.0321616 :EIG00061: 1.0551000 1.0894508 1.1238014 1.1238014 1.1243285 :EIG00066: 1.1297711 1.1297711 1.2247484 1.2977999 1.2977999 :EIG00071: 1.3100685 1.3894827 1.4506591 1.4506591 1.4805250 :EIG00076: 1.5034470 1.5182119 1.5726423 1.6783067 1.6783067 :EIG00081: 1.7023758 1.7505131 1.7505131 1.9064892 1.9473794 :EIG00086: 1.9473794 1.9628301 1.9911231 1.9911231 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449749 2.00000000 :BAN00029: 29 0.402489 0.452482 2.00000000 :BAN00030: 30 0.425044 0.463638 2.00000000 :BAN00031: 31 0.451620 0.479722 2.00000000 :BAN00032: 32 0.466280 0.525159 2.00000000 :BAN00033: 33 0.492530 0.552139 2.00000000 :BAN00034: 34 0.494956 0.587301 1.99760788 :BAN00035: 35 0.523149 0.587301 1.99484239 :BAN00036: 36 0.532080 0.600355 1.77849071 :BAN00037: 37 0.551708 0.708711 0.12197897 :BAN00038: 38 0.553385 0.738238 0.10708005 :BAN00039: 39 0.629452 0.789163 0.00000000 :BAN00040: 40 0.629872 0.801292 0.00000000 :BAN00041: 41 0.792215 0.876200 0.00000000 :BAN00042: 42 0.812105 0.877514 0.00000000 :BAN00043: 43 0.856339 0.883556 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2588 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.417438 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420447 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303677 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978236 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381130775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211988455 Ry :2S 001: 2S -59.139231347 Ry :2PP001: 2P* -50.841239400 Ry :2P 001: 2P -49.923832357 Ry :3S 001: 3S -5.803448630 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.568 0.000 0.000 -400.568 :1S 002: 1S -152.082862479 Ry :2S 002: 2S -11.711565080 Ry :2PP002: 2P* -8.116979036 Ry :2P 002: 2P -8.049661295 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508546337 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.251 0.000 0.000 -789.251 :1S 004: 1S -2844.632669826 Ry :2S 004: 2S -451.616848163 Ry :2PP004: 2P* -425.831152657 Ry :2P 004: 2P -395.465801136 Ry :3S 004: 3S -95.621733788 Ry :3PP004: 3P* -84.755772010 Ry :3P 004: 3P -78.837289806 Ry :3DD004: 3D* -59.815443532 Ry :3D 004: 3D -58.549285831 Ry :4S 004: 4S -18.327854461 Ry :4PP004: 4P* -14.331064805 Ry :4P 004: 4P -13.073326303 Ry :4DD004: 4D* -6.524983291 Ry :4D 004: 4D -6.306880118 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174785 0.000000 14883.140194 14889.314979 :RTO002: 2 12.233393 0.000000 2355.954863 2368.188256 :RTO003: 3 15.205443 0.000000 304.047002 319.252445 :RTO004: 4 321.395871 0.000000 350518.781972 350840.177843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186948 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188891 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434513 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000893 :DIS : CHARGE DISTANCE ( 0.0008060 for atom 1 spin 1) 0.0003345 :BIG check (qbig,qrms,qtot) 0.269D-03 0.321D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73944 DISTAN 0.108D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.632D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 3.8810 Expected 0.8309 Next 0.1991 All 4.4528 :INFO : Bounds 0.602D-01 0.200D+00 0.502D+00 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 3.881 PRED 0.831 NEXT 0.199 :INFO : DMIXM and Projections 0.602D-01 0.199D+00 :DIRP : |BROYD|= 0.409D-03 |PRATT|= 0.268D-03 ANGLE= 100.3 DEGREES :DIRB : |BROYD|= 0.737D-03 |PRATT|= 0.102D-02 ANGLE= 113.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.976 0.000 0.000 43.976 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 43.976 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 43.976000000 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 -------- --------- :ITE324:324. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.44225 *10**21 V / m**2 V20 TOT/SRF= 1.24902 -0.07478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72112 0.00000 0.00000 -0.72112 0.00000 0.00000 0.00000 -0.72112 0.00000 0.00000 -0.72112 0.00000 0.00000 0.00000 1.44225 0.00000 0.00000 1.44225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.50365 *10**21 V / m**2 V20 TOT/SRF= -0.43618 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25183 0.00000 0.00000 0.25183 0.00000 0.00000 0.00000 0.25183 0.00000 0.00000 0.25183 0.00000 0.00000 0.00000 -0.50365 0.00000 0.00000 -0.50365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22579 *10**21 V / m**2 V20 TOT/SRF= 1.06157 -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 -0.61290 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 = 0.10361E+00 :EFG004: EFG = 1.01442 *10**21 V / m**2 V20 TOT/SRF= 0.87851 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50721 0.00000 0.00000 -0.50721 0.00000 0.00000 0.00000 -0.50721 0.00000 0.00000 -0.50721 0.00000 0.00000 0.00000 1.01442 0.00000 0.00000 1.01442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.138 0.000 0.000 444.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.846 0.000 0.000 917.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4649732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4649732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126841E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126841E-02 :DEN : DENSITY INTEGRALS = -15949.624799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39474 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61825 0.22442 -0.84268 v5,v5c,v5x -1.20926 -0.39474 -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 0.35845 1.00362 -0.64517 v5,v5c,v5x 0.35845 1.00362 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167795 -3.3167795 -3.3116727 -3.3116727 -3.3020634 :EIG00006: -3.3009142 -1.6921235 -1.6746784 -0.7685496 -0.6609994 :EIG00011: -0.5038352 -0.5038352 -0.4789874 -0.4688050 -0.4688050 :EIG00016: -0.3802678 -0.2201524 -0.1127138 0.2688699 0.3090074 :EIG00021: 0.3139524 0.3300464 0.3300464 0.3446389 0.3446389 :EIG00026: 0.3575110 0.4024688 0.4070591 0.4070591 0.4516196 :EIG00031: 0.4516196 0.5191871 0.5521417 0.5822567 0.5869061 :EIG00036: 0.5869061 0.6067742 0.7365408 0.7878761 0.8012876 :EIG00041: 0.8012876 0.8121020 0.8760360 0.8794399 0.8886191 :EIG00046: 0.8886191 0.8982300 0.8982300 0.8999822 0.9016927 :EIG00051: 0.9100520 0.9100520 0.9148192 0.9187826 0.9233423 :EIG00056: 0.9233423 0.9544227 0.9732208 0.9994986 1.0321571 :EIG00061: 1.0550981 1.0894508 1.1237989 1.1237989 1.1243233 :EIG00066: 1.1297711 1.1297711 1.2247478 1.2977963 1.2977963 :EIG00071: 1.3100672 1.3894831 1.4506571 1.4506571 1.4805235 :EIG00076: 1.5034452 1.5182064 1.5726387 1.6783060 1.6783060 :EIG00081: 1.7023803 1.7505101 1.7505101 1.9064871 1.9473758 :EIG00086: 1.9473758 1.9628305 1.9911226 1.9911226 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449751 2.00000000 :BAN00029: 29 0.402493 0.452483 2.00000000 :BAN00030: 30 0.425046 0.463639 2.00000000 :BAN00031: 31 0.451620 0.479724 2.00000000 :BAN00032: 32 0.466280 0.525157 2.00000000 :BAN00033: 33 0.492526 0.552142 2.00000000 :BAN00034: 34 0.494957 0.587303 1.99759901 :BAN00035: 35 0.523151 0.587303 1.99481784 :BAN00036: 36 0.532078 0.600349 1.77854577 :BAN00037: 37 0.551707 0.708707 0.12196665 :BAN00038: 38 0.553385 0.738234 0.10707073 :BAN00039: 39 0.629452 0.789159 0.00000000 :BAN00040: 40 0.629872 0.801288 0.00000000 :BAN00041: 41 0.792210 0.876195 0.00000000 :BAN00042: 42 0.812102 0.877510 0.00000000 :BAN00043: 43 0.856337 0.883552 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2588 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.417380 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420853 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303652 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.977806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381141203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211985238 Ry :2S 001: 2S -59.139230787 Ry :2PP001: 2P* -50.841238503 Ry :2P 001: 2P -49.923831488 Ry :3S 001: 3S -5.803448544 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.230 0.000 0.000 -400.230 :1S 002: 1S -152.082894683 Ry :2S 002: 2S -11.711585906 Ry :2PP002: 2P* -8.117000696 Ry :2P 002: 2P -8.049682911 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508548762 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.079 0.000 0.000 -790.079 :1S 004: 1S -2844.632718705 Ry :2S 004: 2S -451.616890628 Ry :2PP004: 2P* -425.831196589 Ry :2P 004: 2P -395.465844553 Ry :3S 004: 3S -95.621762372 Ry :3PP004: 3P* -84.755801294 Ry :3P 004: 3P -78.837318343 Ry :3DD004: 3D* -59.815474069 Ry :3D 004: 3D -58.549316108 Ry :4S 004: 4S -18.327866392 Ry :4PP004: 4P* -14.331076224 Ry :4P 004: 4P -13.073336925 Ry :4DD004: 4D* -6.524992606 Ry :4D 004: 4D -6.306889190 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174758 0.000000 14883.140288 14889.315046 :RTO002: 2 12.233468 0.000000 2355.954956 2368.188424 :RTO003: 3 15.205446 0.000000 304.047007 319.252453 :RTO004: 4 321.396052 0.000000 350518.784691 350840.180743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434590 :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 = 0.0003694 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001122 :DIS : CHARGE DISTANCE ( 0.0007849 for atom 1 spin 1) 0.0003260 :BIG check (qbig,qrms,qtot) 0.262D-03 0.310D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73963 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.645D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.0205 Expected 0.1991 Next 0.1435 All 1.0205 :INFO : Bounds 0.590D-01 0.200D+00 0.697D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 1.021 PRED 0.199 NEXT 0.143 :INFO : DMIXM and Projections 0.590D-01 0.143D+00 :DIRP : |BROYD|= 0.836D-03 |PRATT|= 0.265D-03 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.101D-02 ANGLE= 66.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188697 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.908 0.000 0.000 43.908 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.767 0.000 0.000 127.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.908 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.767000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51686E+00 :EFG001: EFG = 1.44313 *10**21 V / m**2 V20 TOT/SRF= 1.24979 -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 -0.72157 0.00000 0.00000 -0.72157 0.00000 0.00000 0.00000 -0.72157 0.00000 0.00000 -0.72157 0.00000 0.00000 0.00000 1.44313 0.00000 0.00000 1.44313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.50750 *10**21 V / m**2 V20 TOT/SRF= -0.43950 -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 0.25375 0.00000 0.00000 0.25375 0.00000 0.00000 0.00000 0.25375 0.00000 0.00000 0.25375 0.00000 0.00000 0.00000 -0.50750 0.00000 0.00000 -0.50750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22519 *10**21 V / m**2 V20 TOT/SRF= 1.06104 -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 -0.61259 0.00000 0.00000 -0.61259 0.00000 0.00000 0.00000 -0.61259 0.00000 0.00000 -0.61259 0.00000 0.00000 0.00000 1.22519 0.00000 0.00000 1.22519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.02437 *10**21 V / m**2 V20 TOT/SRF= 0.88713 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51218 0.00000 0.00000 -0.51218 0.00000 0.00000 0.00000 -0.51218 0.00000 0.00000 -0.51218 0.00000 0.00000 0.00000 1.02437 0.00000 0.00000 1.02437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.002 0.000 0.000 445.002 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 916.238 0.000 0.000 916.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126826E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126826E-02 :DEN : DENSITY INTEGRALS = -15949.631757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22442 -0.84268 v5,v5c,v5x -1.20928 -0.39476 -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 0.35845 1.00361 -0.64516 v5,v5c,v5x 0.35845 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167688 -3.3167688 -3.3116619 -3.3116619 -3.3020518 :EIG00006: -3.3009026 -1.6921243 -1.6746793 -0.7685557 -0.6610052 :EIG00011: -0.5038362 -0.5038362 -0.4789900 -0.4688060 -0.4688060 :EIG00016: -0.3802689 -0.2201505 -0.1127017 0.2688719 0.3090219 :EIG00021: 0.3139493 0.3300424 0.3300424 0.3446464 0.3446464 :EIG00026: 0.3575128 0.4024721 0.4070641 0.4070641 0.4516152 :EIG00031: 0.4516152 0.5191975 0.5521473 0.5822740 0.5869122 :EIG00036: 0.5869122 0.6067841 0.7365518 0.7878816 0.8013034 :EIG00041: 0.8013034 0.8121089 0.8760352 0.8794492 0.8886297 :EIG00046: 0.8886297 0.8982374 0.8982374 0.8999916 0.9017039 :EIG00051: 0.9100604 0.9100604 0.9148166 0.9187941 0.9233533 :EIG00056: 0.9233533 0.9544245 0.9732305 0.9995062 1.0321673 :EIG00061: 1.0551020 1.0894526 1.1238056 1.1238056 1.1243342 :EIG00066: 1.1297713 1.1297713 1.2247497 1.2978045 1.2978045 :EIG00071: 1.3100696 1.3894836 1.4506632 1.4506632 1.4805318 :EIG00076: 1.5034520 1.5182207 1.5726465 1.6783096 1.6783096 :EIG00081: 1.7023730 1.7505167 1.7505167 1.9064935 1.9473847 :EIG00086: 1.9473847 1.9628300 1.9911253 1.9911253 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383810 0.449750 2.00000000 :BAN00029: 29 0.402496 0.452480 2.00000000 :BAN00030: 30 0.425047 0.463634 2.00000000 :BAN00031: 31 0.451615 0.479730 2.00000000 :BAN00032: 32 0.466288 0.525168 2.00000000 :BAN00033: 33 0.492541 0.552147 2.00000000 :BAN00034: 34 0.494963 0.587308 1.99761446 :BAN00035: 35 0.523157 0.587308 1.99486166 :BAN00036: 36 0.532090 0.600367 1.77843691 :BAN00037: 37 0.551715 0.708720 0.12199383 :BAN00038: 38 0.553393 0.738245 0.10709314 :BAN00039: 39 0.629462 0.789172 0.00000000 :BAN00040: 40 0.629882 0.801303 0.00000000 :BAN00041: 41 0.792226 0.876205 0.00000000 :BAN00042: 42 0.812109 0.877519 0.00000000 :BAN00043: 43 0.856344 0.883561 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2588 1.3128 1.0680 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.417380 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6653 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420080 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303671 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978681 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380879602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211975331 Ry :2S 001: 2S -59.139215132 Ry :2PP001: 2P* -50.841223472 Ry :2P 001: 2P -49.923816406 Ry :3S 001: 3S -5.803436469 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.950 0.000 0.000 -400.950 :1S 002: 1S -152.082820372 Ry :2S 002: 2S -11.711536353 Ry :2PP002: 2P* -8.116949290 Ry :2P 002: 2P -8.049631604 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508556357 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.505 0.000 0.000 -788.505 :1S 004: 1S -2844.632606719 Ry :2S 004: 2S -451.616793836 Ry :2PP004: 2P* -425.831096359 Ry :2P 004: 2P -395.465745531 Ry :3S 004: 3S -95.621697590 Ry :3PP004: 3P* -84.755734902 Ry :3P 004: 3P -78.837253659 Ry :3DD004: 3D* -59.815404818 Ry :3D 004: 3D -58.549247453 Ry :4S 004: 4S -18.327839096 Ry :4PP004: 4P* -14.331050072 Ry :4P 004: 4P -13.073312558 Ry :4DD004: 4D* -6.524971187 Ry :4D 004: 4D -6.306868319 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174810 0.000000 14883.139931 14889.314742 :RTO002: 2 12.233299 0.000000 2355.954758 2368.188057 :RTO003: 3 15.205468 0.000000 304.047003 319.252470 :RTO004: 4 321.395566 0.000000 350518.778398 350840.173964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189104 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188697 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0008610 for atom 1 spin 1) 0.0003560 :BIG check (qbig,qrms,qtot) 0.287D-03 0.343D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.629D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.9705 Expected 0.1435 Next 0.1446 All 0.9745 :INFO : Bounds 0.605D-01 0.200D+00 0.691D+00 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 0.970 PRED 0.143 NEXT 0.145 :INFO : DMIXM and Projections 0.605D-01 0.145D+00 :DIRP : |BROYD|= 0.707D-04 |PRATT|= 0.260D-03 ANGLE= 51.7 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.101D-02 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188662 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.052 0.000 0.000 44.052 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.733 0.000 0.000 127.733 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.052 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.733000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51686E+00 :EFG001: EFG = 1.44189 *10**21 V / m**2 V20 TOT/SRF= 1.24871 -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 -0.72094 0.00000 0.00000 -0.72094 0.00000 0.00000 0.00000 -0.72094 0.00000 0.00000 -0.72094 0.00000 0.00000 0.00000 1.44189 0.00000 0.00000 1.44189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.50767 *10**21 V / m**2 V20 TOT/SRF= -0.43965 -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 0.25383 0.00000 0.00000 0.25383 0.00000 0.00000 0.00000 0.25383 0.00000 0.00000 0.25383 0.00000 0.00000 0.00000 -0.50767 0.00000 0.00000 -0.50767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22515 *10**21 V / m**2 V20 TOT/SRF= 1.06101 -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 -0.61257 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 1.22515 0.00000 0.00000 1.22515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.02444 *10**21 V / m**2 V20 TOT/SRF= 0.88719 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51222 0.00000 0.00000 -0.51222 0.00000 0.00000 0.00000 -0.51222 0.00000 0.00000 -0.51222 0.00000 0.00000 0.00000 1.02444 0.00000 0.00000 1.02444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.988 0.000 0.000 444.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.380 0.000 0.000 916.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4645621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749601E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749601E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126819E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126819E-02 :DEN : DENSITY INTEGRALS = -15949.631792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22441 -0.84268 v5,v5c,v5x -1.20928 -0.39476 -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 0.35845 1.00361 -0.64516 v5,v5c,v5x 0.35845 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167703 -3.3167703 -3.3116634 -3.3116634 -3.3020475 :EIG00006: -3.3008983 -1.6921240 -1.6746789 -0.7685586 -0.6610098 :EIG00011: -0.5038363 -0.5038363 -0.4789895 -0.4688059 -0.4688059 :EIG00016: -0.3802697 -0.2201500 -0.1127010 0.2688702 0.3090230 :EIG00021: 0.3139460 0.3300396 0.3300396 0.3446475 0.3446475 :EIG00026: 0.3575112 0.4024705 0.4070646 0.4070646 0.4516114 :EIG00031: 0.4516114 0.5192006 0.5521454 0.5822762 0.5869135 :EIG00036: 0.5869135 0.6067821 0.7365517 0.7878830 0.8013044 :EIG00041: 0.8013044 0.8121099 0.8760347 0.8794494 0.8886302 :EIG00046: 0.8886302 0.8982382 0.8982382 0.8999924 0.9017046 :EIG00051: 0.9100613 0.9100613 0.9148175 0.9187945 0.9233538 :EIG00056: 0.9233538 0.9544244 0.9732312 0.9995060 1.0321680 :EIG00061: 1.0551019 1.0894529 1.1238055 1.1238055 1.1243337 :EIG00066: 1.1297713 1.1297713 1.2247496 1.2978042 1.2978042 :EIG00071: 1.3100693 1.3894841 1.4506633 1.4506633 1.4805321 :EIG00076: 1.5034529 1.5182212 1.5726464 1.6783100 1.6783100 :EIG00081: 1.7023738 1.7505157 1.7505157 1.9064944 1.9473846 :EIG00086: 1.9473846 1.9628305 1.9911261 1.9911261 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449751 2.00000000 :BAN00029: 29 0.402494 0.452477 2.00000000 :BAN00030: 30 0.425046 0.463630 2.00000000 :BAN00031: 31 0.451611 0.479729 2.00000000 :BAN00032: 32 0.466289 0.525171 2.00000000 :BAN00033: 33 0.492541 0.552145 2.00000000 :BAN00034: 34 0.494964 0.587309 1.99761522 :BAN00035: 35 0.523158 0.587309 1.99486300 :BAN00036: 36 0.532091 0.600369 1.77842137 :BAN00037: 37 0.551715 0.708721 0.12200043 :BAN00038: 38 0.553393 0.738244 0.10709999 :BAN00039: 39 0.629462 0.789173 0.00000000 :BAN00040: 40 0.629882 0.801304 0.00000000 :BAN00041: 41 0.792227 0.876205 0.00000000 :BAN00042: 42 0.812110 0.877519 0.00000000 :BAN00043: 43 0.856345 0.883562 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2588 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.418995 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6653 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420029 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303663 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446208 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3455 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978749 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380911348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211971628 Ry :2S 001: 2S -59.139213023 Ry :2PP001: 2P* -50.841221145 Ry :2P 001: 2P -49.923814099 Ry :3S 001: 3S -5.803436061 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.937 0.000 0.000 -400.937 :1S 002: 1S -152.082819846 Ry :2S 002: 2S -11.711535360 Ry :2PP002: 2P* -8.116948339 Ry :2P 002: 2P -8.049630651 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508565260 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.627 0.000 0.000 -788.627 :1S 004: 1S -2844.632607052 Ry :2S 004: 2S -451.616793971 Ry :2PP004: 2P* -425.831096541 Ry :2P 004: 2P -395.465745697 Ry :3S 004: 3S -95.621697269 Ry :3PP004: 3P* -84.755734603 Ry :3P 004: 3P -78.837253337 Ry :3DD004: 3D* -59.815404562 Ry :3D 004: 3D -58.549247188 Ry :4S 004: 4S -18.327838366 Ry :4PP004: 4P* -14.331049339 Ry :4P 004: 4P -13.073311815 Ry :4DD004: 4D* -6.524970446 Ry :4D 004: 4D -6.306867577 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174802 0.000000 14883.139876 14889.314677 :RTO002: 2 12.233296 0.000000 2355.954762 2368.188058 :RTO003: 3 15.205486 0.000000 304.047007 319.252494 :RTO004: 4 321.395474 0.000000 350518.778425 350840.173899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189230 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188662 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000677 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000719 :DIS : CHARGE DISTANCE ( 0.0008599 for atom 1 spin 1) 0.0003599 :BIG check (qbig,qrms,qtot) 0.287D-03 0.343D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.623D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.9889 Expected 0.1446 Next 0.1381 All 0.9902 :INFO : Bounds 0.611D-01 0.200D+00 0.724D+00 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 0.989 PRED 0.145 NEXT 0.138 :INFO : DMIXM and Projections 0.611D-01 0.138D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.257D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.101D-02 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.051 0.000 0.000 44.051 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.753 0.000 0.000 127.753 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.051 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.753000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51687E+00 :EFG001: EFG = 1.44010 *10**21 V / m**2 V20 TOT/SRF= 1.24717 -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 -0.72005 0.00000 0.00000 -0.72005 0.00000 0.00000 0.00000 -0.72005 0.00000 0.00000 -0.72005 0.00000 0.00000 0.00000 1.44010 0.00000 0.00000 1.44010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.50822 *10**21 V / m**2 V20 TOT/SRF= -0.44013 -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 0.25411 0.00000 0.00000 0.25411 0.00000 0.00000 0.00000 0.25411 0.00000 0.00000 0.25411 0.00000 0.00000 0.00000 -0.50822 0.00000 0.00000 -0.50822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22503 *10**21 V / m**2 V20 TOT/SRF= 1.06091 -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 -0.61252 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 = 0.10361E+00 :EFG004: EFG = 1.02523 *10**21 V / m**2 V20 TOT/SRF= 0.88788 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51262 0.00000 0.00000 -0.51262 0.00000 0.00000 0.00000 -0.51262 0.00000 0.00000 -0.51262 0.00000 0.00000 0.00000 1.02523 0.00000 0.00000 1.02523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.833 0.000 0.000 444.833 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 916.472 0.000 0.000 916.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4644673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4644673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749592E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126820E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126820E-02 :DEN : DENSITY INTEGRALS = -15949.631713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22441 -0.84268 v5,v5c,v5x -1.20928 -0.39475 -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 0.35845 1.00361 -0.64516 v5,v5c,v5x 0.35845 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167733 -3.3167733 -3.3116664 -3.3116664 -3.3020412 :EIG00006: -3.3008920 -1.6921248 -1.6746796 -0.7685596 -0.6610111 :EIG00011: -0.5038378 -0.5038378 -0.4789898 -0.4688073 -0.4688073 :EIG00016: -0.3802698 -0.2201464 -0.1126992 0.2688696 0.3090244 :EIG00021: 0.3139444 0.3300387 0.3300387 0.3446506 0.3446506 :EIG00026: 0.3575112 0.4024702 0.4070676 0.4070676 0.4516104 :EIG00031: 0.4516104 0.5192058 0.5521431 0.5822786 0.5869167 :EIG00036: 0.5869167 0.6067795 0.7365513 0.7878842 0.8013051 :EIG00041: 0.8013051 0.8121105 0.8760352 0.8794488 0.8886296 :EIG00046: 0.8886296 0.8982386 0.8982386 0.8999923 0.9017045 :EIG00051: 0.9100616 0.9100616 0.9148201 0.9187942 0.9233535 :EIG00056: 0.9233535 0.9544224 0.9732323 0.9995045 1.0321694 :EIG00061: 1.0550998 1.0894545 1.1238058 1.1238058 1.1243325 :EIG00066: 1.1297724 1.1297724 1.2247501 1.2978039 1.2978039 :EIG00071: 1.3100702 1.3894853 1.4506637 1.4506637 1.4805334 :EIG00076: 1.5034553 1.5182214 1.5726453 1.6783119 1.6783119 :EIG00081: 1.7023780 1.7505146 1.7505146 1.9064956 1.9473841 :EIG00086: 1.9473841 1.9628326 1.9911284 1.9911284 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449754 2.00000000 :BAN00029: 29 0.402494 0.452477 2.00000000 :BAN00030: 30 0.425046 0.463629 2.00000000 :BAN00031: 31 0.451610 0.479731 2.00000000 :BAN00032: 32 0.466292 0.525176 2.00000000 :BAN00033: 33 0.492542 0.552143 2.00000000 :BAN00034: 34 0.494966 0.587313 1.99761344 :BAN00035: 35 0.523159 0.587313 1.99485682 :BAN00036: 36 0.532093 0.600371 1.77841335 :BAN00037: 37 0.551714 0.708721 0.12200807 :BAN00038: 38 0.553393 0.738244 0.10710832 :BAN00039: 39 0.629462 0.789174 0.00000000 :BAN00040: 40 0.629882 0.801305 0.00000000 :BAN00041: 41 0.792228 0.876205 0.00000000 :BAN00042: 42 0.812111 0.877519 0.00000000 :BAN00043: 43 0.856345 0.883562 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2587 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.421559 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4115 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420030 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303680 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978663 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380882544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211975102 Ry :2S 001: 2S -59.139217566 Ry :2PP001: 2P* -50.841225632 Ry :2P 001: 2P -49.923818590 Ry :3S 001: 3S -5.803436453 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.813 0.000 0.000 -400.813 :1S 002: 1S -152.082823209 Ry :2S 002: 2S -11.711536276 Ry :2PP002: 2P* -8.116949467 Ry :2P 002: 2P -8.049631771 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508563771 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.698 0.000 0.000 -788.698 :1S 004: 1S -2844.632607714 Ry :2S 004: 2S -451.616794411 Ry :2PP004: 2P* -425.831097043 Ry :2P 004: 2P -395.465746178 Ry :3S 004: 3S -95.621697105 Ry :3PP004: 3P* -84.755734468 Ry :3P 004: 3P -78.837253175 Ry :3DD004: 3D* -59.815404483 Ry :3D 004: 3D -58.549247099 Ry :4S 004: 4S -18.327837938 Ry :4PP004: 4P* -14.331048928 Ry :4P 004: 4P -13.073311418 Ry :4DD004: 4D* -6.524970115 Ry :4D 004: 4D -6.306867254 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174757 0.000000 14883.139892 14889.314649 :RTO002: 2 12.233306 0.000000 2355.954789 2368.188095 :RTO003: 3 15.205477 0.000000 304.047005 319.252482 :RTO004: 4 321.395405 0.000000 350518.778357 350840.173762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000618 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0008323 for atom 1 spin 1) 0.0003483 :BIG check (qbig,qrms,qtot) 0.277D-03 0.333D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73932 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.605D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.241D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9701 Expected 0.1381 Next 0.1207 All 0.9707 :INFO : Bounds 0.630D-01 0.200D+00 0.828D+00 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 3.683 RED 0.970 PRED 0.138 NEXT 0.121 :INFO : DMIXM and Projections 0.630D-01 0.121D+00 :DIRP : |BROYD|= 0.603D-03 |PRATT|= 0.254D-03 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.101D-02 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026527 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188800 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.020 0.000 0.000 44.020 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.774 0.000 0.000 127.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.020 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.020000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.774000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.43434 *10**21 V / m**2 V20 TOT/SRF= 1.24218 -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 -0.71717 0.00000 0.00000 -0.71717 0.00000 0.00000 0.00000 -0.71717 0.00000 0.00000 -0.71717 0.00000 0.00000 0.00000 1.43434 0.00000 0.00000 1.43434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33822E+00 :EFG002: EFG = -0.51079 *10**21 V / m**2 V20 TOT/SRF= -0.44236 -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 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 0.25540 0.00000 0.00000 0.25540 0.00000 0.00000 0.00000 -0.51079 0.00000 0.00000 -0.51079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22487 *10**21 V / m**2 V20 TOT/SRF= 1.06077 -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 -0.61244 0.00000 0.00000 -0.61244 0.00000 0.00000 0.00000 -0.61244 0.00000 0.00000 -0.61244 0.00000 0.00000 0.00000 1.22487 0.00000 0.00000 1.22487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10360E+00 :EFG004: EFG = 1.02552 *10**21 V / m**2 V20 TOT/SRF= 0.88813 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51276 0.00000 0.00000 -0.51276 0.00000 0.00000 0.00000 -0.51276 0.00000 0.00000 -0.51276 0.00000 0.00000 0.00000 1.02552 0.00000 0.00000 1.02552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.607 0.000 0.000 444.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.963 0.000 0.000 916.963 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126877E-02 :DEN : DENSITY INTEGRALS = -15949.630281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22441 -0.84268 v5,v5c,v5x -1.20929 -0.39475 -0.81453 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00361 -0.64516 v5,v5c,v5x 0.35846 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167906 -3.3167906 -3.3116839 -3.3116839 -3.3020219 :EIG00006: -3.3008727 -1.6921255 -1.6746804 -0.7685510 -0.6609989 :EIG00011: -0.5038383 -0.5038383 -0.4789896 -0.4688081 -0.4688081 :EIG00016: -0.3802667 -0.2201455 -0.1127029 0.2688708 0.3090254 :EIG00021: 0.3139531 0.3300464 0.3300464 0.3446549 0.3446549 :EIG00026: 0.3575120 0.4024597 0.4070701 0.4070701 0.4516205 :EIG00031: 0.4516205 0.5192202 0.5521257 0.5822860 0.5869216 :EIG00036: 0.5869216 0.6067632 0.7365513 0.7878887 0.8013036 :EIG00041: 0.8013036 0.8121132 0.8760259 0.8794468 0.8886270 :EIG00046: 0.8886270 0.8982375 0.8982375 0.8999903 0.9017024 :EIG00051: 0.9100600 0.9100600 0.9148241 0.9187920 0.9233511 :EIG00056: 0.9233511 0.9544210 0.9732332 0.9995029 1.0321729 :EIG00061: 1.0550980 1.0894596 1.1238056 1.1238056 1.1243334 :EIG00066: 1.1297753 1.1297753 1.2247522 1.2978044 1.2978044 :EIG00071: 1.3100768 1.3894856 1.4506630 1.4506630 1.4805308 :EIG00076: 1.5034567 1.5182195 1.5726446 1.6783163 1.6783163 :EIG00081: 1.7023825 1.7505154 1.7505154 1.9064993 1.9473835 :EIG00086: 1.9473835 1.9628377 1.9911333 1.9911333 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449760 2.00000000 :BAN00029: 29 0.402483 0.452485 2.00000000 :BAN00030: 30 0.425043 0.463638 2.00000000 :BAN00031: 31 0.451621 0.479727 2.00000000 :BAN00032: 32 0.466297 0.525191 2.00000000 :BAN00033: 33 0.492541 0.552126 2.00000000 :BAN00034: 34 0.494967 0.587318 1.99761396 :BAN00035: 35 0.523156 0.587318 1.99485370 :BAN00036: 36 0.532094 0.600377 1.77834030 :BAN00037: 37 0.551707 0.708719 0.12204552 :BAN00038: 38 0.553388 0.738243 0.10714652 :BAN00039: 39 0.629456 0.789174 0.00000000 :BAN00040: 40 0.629876 0.801304 0.00000000 :BAN00041: 41 0.792226 0.876203 0.00000000 :BAN00042: 42 0.812113 0.877517 0.00000000 :BAN00043: 43 0.856346 0.883561 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2586 1.3129 1.0682 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.431455 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4115 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.419928 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303778 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446229 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978882 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380787670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211995215 Ry :2S 001: 2S -59.139238016 Ry :2PP001: 2P* -50.841246240 Ry :2P 001: 2P -49.923839179 Ry :3S 001: 3S -5.803442944 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.630 0.000 0.000 -400.630 :1S 002: 1S -152.082858162 Ry :2S 002: 2S -11.711557837 Ry :2PP002: 2P* -8.116972126 Ry :2P 002: 2P -8.049654381 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508535288 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.126 0.000 0.000 -789.126 :1S 004: 1S -2844.632620200 Ry :2S 004: 2S -451.616806093 Ry :2PP004: 2P* -425.831108957 Ry :2P 004: 2P -395.465758014 Ry :3S 004: 3S -95.621705978 Ry :3PP004: 3P* -84.755743487 Ry :3P 004: 3P -78.837262025 Ry :3DD004: 3D* -59.815413788 Ry :3D 004: 3D -58.549256349 Ry :4S 004: 4S -18.327842285 Ry :4PP004: 4P* -14.331053114 Ry :4P 004: 4P -13.073315363 Ry :4DD004: 4D* -6.524973681 Ry :4D 004: 4D -6.306870748 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174614 0.000000 14883.139881 14889.314495 :RTO002: 2 12.233412 0.000000 2355.954933 2368.188346 :RTO003: 3 15.205405 0.000000 304.046992 319.252397 :RTO004: 4 321.395586 0.000000 350518.778346 350840.173932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022491 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026527 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188800 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0007489 for atom 1 spin 1) 0.0002943 :BIG check (qbig,qrms,qtot) 0.250D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73937 DISTAN 0.884D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.8763 Expected 0.1207 Next 0.1464 All 0.8816 :INFO : Bounds 0.714D-01 0.200D+00 0.683D+00 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 0.876 PRED 0.121 NEXT 0.146 :INFO : DMIXM and Projections 0.714D-01 0.146D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.248D-03 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.101D-02 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026309 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188816 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.977 0.000 0.000 43.977 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.837 0.000 0.000 127.837 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.977 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.837 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.837000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.43045 *10**21 V / m**2 V20 TOT/SRF= 1.23881 -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 -0.71523 0.00000 0.00000 -0.71523 0.00000 0.00000 0.00000 -0.71523 0.00000 0.00000 -0.71523 0.00000 0.00000 0.00000 1.43045 0.00000 0.00000 1.43045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33821E+00 :EFG002: EFG = -0.51138 *10**21 V / m**2 V20 TOT/SRF= -0.44287 -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 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 0.00000 0.00000 0.00000 -0.51138 0.00000 0.00000 -0.51138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22488 *10**21 V / m**2 V20 TOT/SRF= 1.06077 -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 -0.61244 0.00000 0.00000 -0.61244 0.00000 0.00000 0.00000 -0.61244 0.00000 0.00000 -0.61244 0.00000 0.00000 0.00000 1.22488 0.00000 0.00000 1.22488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10361E+00 :EFG004: EFG = 1.02529 *10**21 V / m**2 V20 TOT/SRF= 0.88792 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51264 0.00000 0.00000 -0.51264 0.00000 0.00000 0.00000 -0.51264 0.00000 0.00000 -0.51264 0.00000 0.00000 0.00000 1.02529 0.00000 0.00000 1.02529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.773 0.000 0.000 444.773 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 917.270 0.000 0.000 917.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2844808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749635E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126921E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126921E-02 :DEN : DENSITY INTEGRALS = -15949.628088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22441 -0.84268 v5,v5c,v5x -1.20930 -0.39477 -0.81454 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00361 -0.64516 v5,v5c,v5x 0.35846 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168024 -3.3168024 -3.3116957 -3.3116957 -3.3020150 :EIG00006: -3.3008658 -1.6921283 -1.6746833 -0.7685501 -0.6609972 :EIG00011: -0.5038400 -0.5038400 -0.4789915 -0.4688099 -0.4688099 :EIG00016: -0.3802684 -0.2201525 -0.1127100 0.2688681 0.3090239 :EIG00021: 0.3139549 0.3300469 0.3300469 0.3446527 0.3446527 :EIG00026: 0.3575083 0.4024488 0.4070657 0.4070657 0.4516215 :EIG00031: 0.4516215 0.5192244 0.5521122 0.5822889 0.5869200 :EIG00036: 0.5869200 0.6067508 0.7365503 0.7878896 0.8013011 :EIG00041: 0.8013011 0.8121124 0.8760152 0.8794407 0.8886210 :EIG00046: 0.8886210 0.8982321 0.8982321 0.8999847 0.9016972 :EIG00051: 0.9100537 0.9100537 0.9148219 0.9187861 0.9233444 :EIG00056: 0.9233444 0.9544210 0.9732277 0.9995011 1.0321704 :EIG00061: 1.0550970 1.0894588 1.1238030 1.1238030 1.1243337 :EIG00066: 1.1297728 1.1297728 1.2247504 1.2978028 1.2978028 :EIG00071: 1.3100775 1.3894825 1.4506597 1.4506597 1.4805255 :EIG00076: 1.5034538 1.5182171 1.5726441 1.6783154 1.6783154 :EIG00081: 1.7023774 1.7505142 1.7505142 1.9064997 1.9473820 :EIG00086: 1.9473820 1.9628371 1.9911323 1.9911323 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449757 2.00000000 :BAN00029: 29 0.402473 0.452485 2.00000000 :BAN00030: 30 0.425038 0.463638 2.00000000 :BAN00031: 31 0.451621 0.479720 2.00000000 :BAN00032: 32 0.466296 0.525195 2.00000000 :BAN00033: 33 0.492539 0.552112 2.00000000 :BAN00034: 34 0.494963 0.587316 1.99761883 :BAN00035: 35 0.523151 0.587316 1.99486486 :BAN00036: 36 0.532092 0.600379 1.77827879 :BAN00037: 37 0.551700 0.708717 0.12206839 :BAN00038: 38 0.553383 0.738241 0.10716914 :BAN00039: 39 0.629449 0.789172 0.00000000 :BAN00040: 40 0.629869 0.801301 0.00000000 :BAN00041: 41 0.792223 0.876197 0.00000000 :BAN00042: 42 0.812112 0.877512 0.00000000 :BAN00043: 43 0.856343 0.883556 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2586 1.3129 1.0682 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5062 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.436371 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3370 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.419795 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418875 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303787 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446236 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3483 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979315 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380987601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212006971 Ry :2S 001: 2S -59.139248962 Ry :2PP001: 2P* -50.841257366 Ry :2P 001: 2P -49.923850288 Ry :3S 001: 3S -5.803448787 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.765 0.000 0.000 -400.765 :1S 002: 1S -152.082883655 Ry :2S 002: 2S -11.711576759 Ry :2PP002: 2P* -8.116991598 Ry :2P 002: 2P -8.049673825 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508532320 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 -2844.632641354 Ry :2S 004: 2S -451.616825532 Ry :2PP004: 2P* -425.831128763 Ry :2P 004: 2P -395.465777689 Ry :3S 004: 3S -95.621722037 Ry :3PP004: 3P* -84.755759721 Ry :3P 004: 3P -78.837278063 Ry :3DD004: 3D* -59.815430318 Ry :3D 004: 3D -58.549272813 Ry :4S 004: 4S -18.327853098 Ry :4PP004: 4P* -14.331063693 Ry :4P 004: 4P -13.073325616 Ry :4DD004: 4D* -6.524983280 Ry :4D 004: 4D -6.306880238 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174565 0.000000 14883.139950 14889.314516 :RTO002: 2 12.233483 0.000000 2355.954999 2368.188482 :RTO003: 3 15.205396 0.000000 304.046991 319.252388 :RTO004: 4 321.395907 0.000000 350518.778988 350840.174896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188751 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026309 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188816 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000593 :DIS : CHARGE DISTANCE ( 0.0007259 for atom 1 spin 1) 0.0002811 :BIG check (qbig,qrms,qtot) 0.242D-03 0.283D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73929 DISTAN 0.833D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.257D+01 :INFO : Block 5 0.178D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9440 Expected 0.1464 Next 0.1330 All 0.9453 :INFO : Bounds 0.755D-01 0.200D+00 0.752D+00 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 0.944 PRED 0.146 NEXT 0.133 :INFO : DMIXM and Projections 0.755D-01 0.133D+00 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.244D-03 ANGLE= 121.7 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.101D-02 ANGLE= 148.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026727 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528665 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.008 0.000 0.000 44.008 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 44.008 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 44.008000000 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 -------- --------- :ITE330:330. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51690E+00 :EFG001: EFG = 1.43961 *10**21 V / m**2 V20 TOT/SRF= 1.24674 -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 -0.71980 0.00000 0.00000 -0.71980 0.00000 0.00000 0.00000 -0.71980 0.00000 0.00000 -0.71980 0.00000 0.00000 0.00000 1.43961 0.00000 0.00000 1.43961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.51145 *10**21 V / m**2 V20 TOT/SRF= -0.44293 -0.04991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 0.25572 0.00000 0.00000 0.25572 0.00000 0.00000 0.00000 -0.51145 0.00000 0.00000 -0.51145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22484 *10**21 V / m**2 V20 TOT/SRF= 1.06075 -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 -0.61242 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 = 0.10361E+00 :EFG004: EFG = 1.02537 *10**21 V / m**2 V20 TOT/SRF= 0.88800 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51269 0.00000 0.00000 -0.51269 0.00000 0.00000 0.00000 -0.51269 0.00000 0.00000 -0.51269 0.00000 0.00000 0.00000 1.02537 0.00000 0.00000 1.02537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.286 0.000 0.000 444.286 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 916.724 0.000 0.000 916.724 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4641183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749548E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749548E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :DEN : DENSITY INTEGRALS = -15949.633618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39474 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22441 -0.84268 v5,v5c,v5x -1.20927 -0.39474 -0.81453 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35846 1.00361 -0.64516 v5,v5c,v5x 0.35846 1.00361 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167816 -3.3167816 -3.3116749 -3.3116749 -3.3020296 :EIG00006: -3.3008804 -1.6921174 -1.6746723 -0.7685441 -0.6609909 :EIG00011: -0.5038318 -0.5038318 -0.4789833 -0.4688017 -0.4688017 :EIG00016: -0.3802596 -0.2201358 -0.1126948 0.2688774 0.3090268 :EIG00021: 0.3139590 0.3300530 0.3300530 0.3446574 0.3446574 :EIG00026: 0.3575191 0.4024698 0.4070759 0.4070759 0.4516281 :EIG00031: 0.4516281 0.5192158 0.5521372 0.5822824 0.5869229 :EIG00036: 0.5869229 0.6067736 0.7365542 0.7878900 0.8013054 :EIG00041: 0.8013054 0.8121176 0.8760370 0.8794602 0.8886400 :EIG00046: 0.8886400 0.8982495 0.8982495 0.9000023 0.9017130 :EIG00051: 0.9100733 0.9100733 0.9148292 0.9188045 0.9233651 :EIG00056: 0.9233651 0.9544242 0.9732450 0.9995083 1.0321804 :EIG00061: 1.0551028 1.0894638 1.1238105 1.1238105 1.1243355 :EIG00066: 1.1297820 1.1297820 1.2247574 1.2978086 1.2978086 :EIG00071: 1.3100801 1.3894911 1.4506691 1.4506691 1.4805365 :EIG00076: 1.5034603 1.5182224 1.5726473 1.6783194 1.6783194 :EIG00081: 1.7023908 1.7505202 1.7505202 1.9065006 1.9473869 :EIG00086: 1.9473869 1.9628408 1.9911368 1.9911368 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383821 0.449765 2.00000000 :BAN00029: 29 0.402493 0.452492 2.00000000 :BAN00030: 30 0.425051 0.463646 2.00000000 :BAN00031: 31 0.451628 0.479733 2.00000000 :BAN00032: 32 0.466298 0.525187 2.00000000 :BAN00033: 33 0.492542 0.552137 2.00000000 :BAN00034: 34 0.494971 0.587319 1.99760859 :BAN00035: 35 0.523161 0.587319 1.99484082 :BAN00036: 36 0.532095 0.600374 1.77840428 :BAN00037: 37 0.551712 0.708722 0.12202282 :BAN00038: 38 0.553392 0.738247 0.10712350 :BAN00039: 39 0.629462 0.789176 0.00000000 :BAN00040: 40 0.629882 0.801305 0.00000000 :BAN00041: 41 0.792228 0.876215 0.00000000 :BAN00042: 42 0.812118 0.877528 0.00000000 :BAN00043: 43 0.856354 0.883571 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2587 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.426937 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4330 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4115 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420044 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303821 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446220 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978412 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380398778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211986543 Ry :2S 001: 2S -59.139230328 Ry :2PP001: 2P* -50.841238327 Ry :2P 001: 2P -49.923831286 Ry :3S 001: 3S -5.803439455 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 -152.082833030 Ry :2S 002: 2S -11.711536942 Ry :2PP002: 2P* -8.116950845 Ry :2P 002: 2P -8.049633124 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508521881 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.943 0.000 0.000 -788.943 :1S 004: 1S -2844.632586098 Ry :2S 004: 2S -451.616774913 Ry :2PP004: 2P* -425.831077192 Ry :2P 004: 2P -395.465726458 Ry :3S 004: 3S -95.621679596 Ry :3PP004: 3P* -84.755716860 Ry :3P 004: 3P -78.837235660 Ry :3DD004: 3D* -59.815386776 Ry :3D 004: 3D -58.549229426 Ry :4S 004: 4S -18.327822512 Ry :4PP004: 4P* -14.331033645 Ry :4P 004: 4P -13.073296313 Ry :4DD004: 4D* -6.524955532 Ry :4D 004: 4D -6.306852746 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174653 0.000000 14883.139663 14889.314315 :RTO002: 2 12.233346 0.000000 2355.954899 2368.188245 :RTO003: 3 15.205384 0.000000 304.046988 319.252372 :RTO004: 4 321.395098 0.000000 350518.777118 350840.172217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188717 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026727 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004028 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000408 :DIS : CHARGE DISTANCE ( 0.0007541 for atom 1 spin 1) 0.0003022 :BIG check (qbig,qrms,qtot) 0.251D-03 0.303D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73957 DISTAN 0.917D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.552D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 1.0977 Expected 0.1330 Next 0.1099 All 1.0951 :INFO : Bounds 0.690D-01 0.200D+00 0.910D+00 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 1.098 PRED 0.133 NEXT 0.110 :INFO : DMIXM and Projections 0.690D-01 0.110D+00 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.243D-03 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.101D-02 ANGLE= 118.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.927 0.000 0.000 43.927 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.781 0.000 0.000 127.781 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.927 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.781 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.927000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.781000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51689E+00 :EFG001: EFG = 1.44523 *10**21 V / m**2 V20 TOT/SRF= 1.25161 -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 -0.72262 0.00000 0.00000 -0.72262 0.00000 0.00000 0.00000 -0.72262 0.00000 0.00000 -0.72262 0.00000 0.00000 0.00000 1.44523 0.00000 0.00000 1.44523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33823E+00 :EFG002: EFG = -0.51320 *10**21 V / m**2 V20 TOT/SRF= -0.44444 -0.04993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 -0.51320 0.00000 0.00000 -0.51320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66552E+00 :EFG003: EFG = 1.22510 *10**21 V / m**2 V20 TOT/SRF= 1.06097 -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 -0.61255 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 = 0.10362E+00 :EFG004: EFG = 1.02150 *10**21 V / m**2 V20 TOT/SRF= 0.88464 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51075 0.00000 0.00000 -0.51075 0.00000 0.00000 0.00000 -0.51075 0.00000 0.00000 -0.51075 0.00000 0.00000 0.00000 1.02150 0.00000 0.00000 1.02150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.246 0.000 0.000 444.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.332 0.000 0.000 917.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4640912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2845475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749496E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749496E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126823E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126823E-02 :DEN : DENSITY INTEGRALS = -15949.635383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22442 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61826 0.22442 -0.84268 v5,v5c,v5x -1.20928 -0.39475 -0.81453 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00362 -0.64516 v5,v5c,v5x 0.35847 1.00362 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167757 -3.3167757 -3.3116689 -3.3116689 -3.3020314 :EIG00006: -3.3008822 -1.6921060 -1.6746609 -0.7685352 -0.6609826 :EIG00011: -0.5038206 -0.5038206 -0.4789747 -0.4687903 -0.4687903 :EIG00016: -0.3802525 -0.2201364 -0.1126949 0.2688831 0.3090270 :EIG00021: 0.3139679 0.3300608 0.3300608 0.3446564 0.3446564 :EIG00026: 0.3575231 0.4024722 0.4070753 0.4070753 0.4516362 :EIG00031: 0.4516362 0.5192134 0.5521421 0.5822824 0.5869225 :EIG00036: 0.5869225 0.6067791 0.7365580 0.7878948 0.8013069 :EIG00041: 0.8013069 0.8121241 0.8760400 0.8794727 0.8886526 :EIG00046: 0.8886526 0.8982605 0.8982605 0.9000142 0.9017227 :EIG00051: 0.9100850 0.9100850 0.9148317 0.9188158 0.9233779 :EIG00056: 0.9233779 0.9544340 0.9732540 0.9995166 1.0321866 :EIG00061: 1.0551129 1.0894675 1.1238142 1.1238142 1.1243407 :EIG00066: 1.1297870 1.1297870 1.2247624 1.2978127 1.2978127 :EIG00071: 1.3100848 1.3894943 1.4506740 1.4506740 1.4805372 :EIG00076: 1.5034592 1.5182238 1.5726531 1.6783215 1.6783215 :EIG00081: 1.7023906 1.7505267 1.7505267 1.9065036 1.9473913 :EIG00086: 1.9473913 1.9628421 1.9911389 1.9911389 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383827 0.449765 2.00000000 :BAN00029: 29 0.402496 0.452498 2.00000000 :BAN00030: 30 0.425055 0.463654 2.00000000 :BAN00031: 31 0.451636 0.479734 2.00000000 :BAN00032: 32 0.466298 0.525184 2.00000000 :BAN00033: 33 0.492544 0.552142 2.00000000 :BAN00034: 34 0.494972 0.587319 1.99760951 :BAN00035: 35 0.523162 0.587319 1.99484477 :BAN00036: 36 0.532096 0.600375 1.77841340 :BAN00037: 37 0.551715 0.708724 0.12201612 :BAN00038: 38 0.553394 0.738250 0.10711620 :BAN00039: 39 0.629465 0.789178 0.00000000 :BAN00040: 40 0.629885 0.801307 0.00000000 :BAN00041: 41 0.792230 0.876227 0.00000000 :BAN00042: 42 0.812124 0.877539 0.00000000 :BAN00043: 43 0.856363 0.883582 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2587 1.3128 1.0681 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3997 0.3154 0.4115 6.0272 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.424724 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6829 0.0995 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1472 0.0176 -0.3371 0.0014 -1.4329 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6654 0.4115 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.420042 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418875 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303823 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446208 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3455 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.978663 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380053618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211969249 Ry :2S 001: 2S -59.139213613 Ry :2PP001: 2P* -50.841221228 Ry :2P 001: 2P -49.923814224 Ry :3S 001: 3S -5.803435411 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 -152.082833477 Ry :2S 002: 2S -11.711533342 Ry :2PP002: 2P* -8.116947473 Ry :2P 002: 2P -8.049629747 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508519022 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 -2844.632575450 Ry :2S 004: 2S -451.616765273 Ry :2PP004: 2P* -425.831067419 Ry :2P 004: 2P -395.465716736 Ry :3S 004: 3S -95.621669807 Ry :3PP004: 3P* -84.755707089 Ry :3P 004: 3P -78.837225841 Ry :3DD004: 3D* -59.815377095 Ry :3D 004: 3D -58.549219733 Ry :4S 004: 4S -18.327810405 Ry :4PP004: 4P* -14.331021458 Ry :4P 004: 4P -13.073284006 Ry :4DD004: 4D* -6.524943116 Ry :4D 004: 4D -6.306840303 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174706 0.000000 14883.139155 14889.313861 :RTO002: 2 12.233347 0.000000 2355.954950 2368.188297 :RTO003: 3 15.205399 0.000000 304.046998 319.252397 :RTO004: 4 321.394844 0.000000 350518.776793 350840.171637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188745 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003985 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000488 :DIS : CHARGE DISTANCE ( 0.0007941 for atom 1 spin 1) 0.0003113 :BIG check (qbig,qrms,qtot) 0.265D-03 0.315D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73990 DISTAN 0.918D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.569D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.354D+01 :INFO : Block 5 0.254D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 1.0160 Expected 0.1099 Next 0.3334 All 1.0286 :INFO : Bounds 0.671D-01 0.200D+00 0.300D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 1.016 PRED 0.110 NEXT 0.333 :INFO : DMIXM and Projections 0.671D-01 0.333D+00 :DIRP : |BROYD|= 0.349D-02 |PRATT|= 0.251D-03 ANGLE= 43.1 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.101D-02 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189072 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.948 0.000 0.000 43.948 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.787 0.000 0.000 127.787 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.948 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.787 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.948000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.787000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51699E+00 :EFG001: EFG = 1.37912 *10**21 V / m**2 V20 TOT/SRF= 1.19435 -0.07528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68956 0.00000 0.00000 -0.68956 0.00000 0.00000 0.00000 -0.68956 0.00000 0.00000 -0.68956 0.00000 0.00000 0.00000 1.37912 0.00000 0.00000 1.37912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.51951 *10**21 V / m**2 V20 TOT/SRF= -0.44991 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25975 0.00000 0.00000 0.25975 0.00000 0.00000 0.00000 0.25975 0.00000 0.00000 0.25975 0.00000 0.00000 0.00000 -0.51951 0.00000 0.00000 -0.51951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22425 *10**21 V / m**2 V20 TOT/SRF= 1.06023 -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 -0.61213 0.00000 0.00000 -0.61213 0.00000 0.00000 0.00000 -0.61213 0.00000 0.00000 -0.61213 0.00000 0.00000 0.00000 1.22425 0.00000 0.00000 1.22425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 1.02616 *10**21 V / m**2 V20 TOT/SRF= 0.88868 0.00474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51308 0.00000 0.00000 -0.51308 0.00000 0.00000 0.00000 -0.51308 0.00000 0.00000 -0.51308 0.00000 0.00000 0.00000 1.02616 0.00000 0.00000 1.02616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.732 0.000 0.000 444.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4621373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4621373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2834517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749810E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127269E-02 :DEN : DENSITY INTEGRALS = -15949.611522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20938 -0.39480 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35847 1.00361 -0.64515 v5,v5c,v5x 0.35847 1.00361 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169351 -3.3169351 -3.3118290 -3.3118290 -3.3018998 :EIG00006: -3.3007505 -1.6921599 -1.6747148 -0.7685560 -0.6609986 :EIG00011: -0.5038687 -0.5038687 -0.4790129 -0.4688387 -0.4688387 :EIG00016: -0.3802849 -0.2201745 -0.1127499 0.2688374 0.3090248 :EIG00021: 0.3139504 0.3300400 0.3300400 0.3446651 0.3446651 :EIG00026: 0.3574757 0.4023561 0.4070599 0.4070599 0.4516172 :EIG00031: 0.4516172 0.5193067 0.5519733 0.5823330 0.5869363 :EIG00036: 0.5869363 0.6066205 0.7365347 0.7879055 0.8012855 :EIG00041: 0.8012855 0.8121114 0.8759249 0.8793916 0.8885721 :EIG00046: 0.8885721 0.8981932 0.8981932 0.8999418 0.9016570 :EIG00051: 0.9100091 0.9100091 0.9148245 0.9187389 0.9232932 :EIG00056: 0.9232932 0.9543980 0.9731995 0.9994725 1.0321660 :EIG00061: 1.0550688 1.0894679 1.1237845 1.1237845 1.1243222 :EIG00066: 1.1297627 1.1297627 1.2247382 1.2977863 1.2977863 :EIG00071: 1.3100907 1.3894653 1.4506349 1.4506349 1.4804953 :EIG00076: 1.5034552 1.5181982 1.5726277 1.6783246 1.6783246 :EIG00081: 1.7023745 1.7504928 1.7504928 1.9065119 1.9473636 :EIG00086: 1.9473636 1.9628507 1.9911438 1.9911438 ******************************************************** :KPT : NUMBER 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 0.449766 2.00000000 :BAN00029: 29 0.402380 0.452479 2.00000000 :BAN00030: 30 0.424990 0.463626 2.00000000 :BAN00031: 31 0.451617 0.479675 2.00000000 :BAN00032: 32 0.466311 0.525278 2.00000000 :BAN00033: 33 0.492526 0.551973 2.00000000 :BAN00034: 34 0.494947 0.587332 1.99763873 :BAN00035: 35 0.523117 0.587332 1.99488861 :BAN00036: 36 0.532091 0.600412 1.77768282 :BAN00037: 37 0.551637 0.708694 0.12233214 :BAN00038: 38 0.553337 0.738217 0.10743793 :BAN00039: 39 0.629390 0.789164 0.00000000 :BAN00040: 40 0.629811 0.801285 0.00000000 :BAN00041: 41 0.792206 0.876151 0.00000000 :BAN00042: 42 0.812111 0.877471 0.00000000 :BAN00043: 43 0.856324 0.883519 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3745 6.1171 0.0246 2.0954 4.2791 0.0000 1.2579 1.3134 1.0688 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2535 0.3997 0.3154 0.4115 6.0273 0.5062 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.503194 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0995 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4333 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4109 1.6655 0.4114 0.0981 0.5000 0.0098 0.5107 :VZZ002: EFG INSIDE SPHERE 2 = -0.418874 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418806 :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 -0.6657 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.304069 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3455 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.981305 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382519028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8005396373 = 26.1584810035 sum_i Sigma_oo(i)*n(i)/2= 81.7751904574 *n/2= 81.8240009313 :EORB -0.59143795328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212166679 Ry :2S 001: 2S -59.139408590 Ry :2PP001: 2P* -50.841418734 Ry :2P 001: 2P -49.924011468 Ry :3S 001: 3S -5.803507046 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.801 0.000 0.000 -400.801 :1S 002: 1S -152.083112451 Ry :2S 002: 2S -11.711739717 Ry :2PP002: 2P* -8.117160116 Ry :2P 002: 2P -8.049842068 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508501967 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.292 0.000 0.000 -791.292 :1S 004: 1S -2844.632762359 Ry :2S 004: 2S -451.616938313 Ry :2PP004: 2P* -425.831243387 Ry :2P 004: 2P -395.465891665 Ry :3S 004: 3S -95.621817145 Ry :3PP004: 3P* -84.755855740 Ry :3P 004: 3P -78.837373065 Ry :3DD004: 3D* -59.815527926 Ry :3D 004: 3D -58.549370079 Ry :4S 004: 4S -18.327921366 Ry :4PP004: 4P* -14.331130825 Ry :4P 004: 4P -13.073391139 Ry :4DD004: 4D* -6.525045713 Ry :4D 004: 4D -6.306942143 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173687 0.000000 14883.141284 14889.314971 :RTO002: 2 12.234161 0.000000 2355.955678 2368.189838 :RTO003: 3 15.205252 0.000000 304.046968 319.252220 :RTO004: 4 321.397475 0.000000 350518.781032 350840.178506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188064 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189072 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001144 :DIS : CHARGE DISTANCE ( 0.0002109 for atom 1 spin 1) 0.0001302 :BIG check (qbig,qrms,qtot) 0.703D-04 0.981D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73872 DISTAN 0.582D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.143D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.4822 Expected 0.3334 Next 0.6968 All 0.2845 :INFO : Bounds 0.134D+00 0.200D+00 0.144D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.514 RED 0.482 PRED 0.333 NEXT 0.697 :INFO : DMIXM and Projections 0.134D+00 0.697D+00 :DIRP : |BROYD|= 0.728D-03 |PRATT|= 0.296D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.575D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188838 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.528628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.931 0.000 0.000 43.931 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.277 0.000 0.000 128.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.931 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.277000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.38007 *10**21 V / m**2 V20 TOT/SRF= 1.19517 -0.07521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69003 0.00000 0.00000 -0.69003 0.00000 0.00000 0.00000 -0.69003 0.00000 0.00000 -0.69003 0.00000 0.00000 0.00000 1.38007 0.00000 0.00000 1.38007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.51724 *10**21 V / m**2 V20 TOT/SRF= -0.44794 -0.04978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25862 0.00000 0.00000 0.25862 0.00000 0.00000 0.00000 0.25862 0.00000 0.00000 0.25862 0.00000 0.00000 0.00000 -0.51724 0.00000 0.00000 -0.51724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22533 *10**21 V / m**2 V20 TOT/SRF= 1.06117 -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 -0.61267 0.00000 0.00000 -0.61267 0.00000 0.00000 0.00000 -0.61267 0.00000 0.00000 -0.61267 0.00000 0.00000 0.00000 1.22533 0.00000 0.00000 1.22533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 1.01155 *10**21 V / m**2 V20 TOT/SRF= 0.87602 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50577 0.00000 0.00000 -0.50577 0.00000 0.00000 0.00000 -0.50577 0.00000 0.00000 -0.50577 0.00000 0.00000 0.00000 1.01155 0.00000 0.00000 1.01155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.573 0.000 0.000 444.573 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 919.181 0.000 0.000 919.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4624069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4624069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127199E-02 :DEN : DENSITY INTEGRALS = -15949.615151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20936 -0.39478 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35847 1.00362 -0.64515 v5,v5c,v5x 0.35847 1.00362 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169405 -3.3169405 -3.3118345 -3.3118345 -3.3018976 :EIG00006: -3.3007483 -1.6921496 -1.6747042 -0.7685673 -0.6610165 :EIG00011: -0.5038605 -0.5038605 -0.4790076 -0.4688299 -0.4688299 :EIG00016: -0.3802848 -0.2201693 -0.1127478 0.2688309 0.3090248 :EIG00021: 0.3139372 0.3300308 0.3300308 0.3446671 0.3446671 :EIG00026: 0.3574698 0.4023589 0.4070634 0.4070634 0.4516040 :EIG00031: 0.4516040 0.5193050 0.5519688 0.5823296 0.5869381 :EIG00036: 0.5869381 0.6066178 0.7365293 0.7879075 0.8012850 :EIG00041: 0.8012850 0.8121159 0.8759208 0.8794113 0.8885922 :EIG00046: 0.8885922 0.8982087 0.8982087 0.8999593 0.9016704 :EIG00051: 0.9100275 0.9100275 0.9148237 0.9187550 0.9233147 :EIG00056: 0.9233147 0.9544016 0.9732171 0.9994777 1.0321751 :EIG00061: 1.0550761 1.0894719 1.1237872 1.1237872 1.1243171 :EIG00066: 1.1297659 1.1297659 1.2247387 1.2977848 1.2977848 :EIG00071: 1.3100889 1.3894657 1.4506375 1.4506375 1.4804984 :EIG00076: 1.5034597 1.5181960 1.5726278 1.6783248 1.6783248 :EIG00081: 1.7023768 1.7504916 1.7504916 1.9065118 1.9473631 :EIG00086: 1.9473631 1.9628500 1.9911429 1.9911429 ******************************************************** :KPT : NUMBER 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 0.449765 2.00000000 :BAN00029: 29 0.402383 0.452469 2.00000000 :BAN00030: 30 0.424988 0.463611 2.00000000 :BAN00031: 31 0.451604 0.479676 2.00000000 :BAN00032: 32 0.466312 0.525276 2.00000000 :BAN00033: 33 0.492524 0.551969 2.00000000 :BAN00034: 34 0.494946 0.587334 1.99763294 :BAN00035: 35 0.523116 0.587334 1.99487081 :BAN00036: 36 0.532090 0.600407 1.77773429 :BAN00037: 37 0.551633 0.708691 0.12233566 :BAN00038: 38 0.553334 0.738213 0.10744323 :BAN00039: 39 0.629389 0.789164 0.00000000 :BAN00040: 40 0.629810 0.801285 0.00000000 :BAN00041: 41 0.792207 0.876169 0.00000000 :BAN00042: 42 0.812116 0.877486 0.00000000 :BAN00043: 43 0.856335 0.883533 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.744682 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0997 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4333 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408209 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418784 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306244 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 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3458 0.1565 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.990564 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385160489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212180216 Ry :2S 001: 2S -59.139423764 Ry :2PP001: 2P* -50.841433840 Ry :2P 001: 2P -49.924026571 Ry :3S 001: 3S -5.803510984 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.701 0.000 0.000 -400.701 :1S 002: 1S -152.083100905 Ry :2S 002: 2S -11.711737970 Ry :2PP002: 2P* -8.117157345 Ry :2P 002: 2P -8.049839335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508553055 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.120 0.000 0.000 -791.120 :1S 004: 1S -2844.632690470 Ry :2S 004: 2S -451.616875271 Ry :2PP004: 2P* -425.831178514 Ry :2P 004: 2P -395.465827443 Ry :3S 004: 3S -95.621768991 Ry :3PP004: 3P* -84.755806845 Ry :3P 004: 3P -78.837324928 Ry :3DD004: 3D* -59.815477828 Ry :3D 004: 3D -58.549320249 Ry :4S 004: 4S -18.327889431 Ry :4PP004: 4P* -14.331099478 Ry :4P 004: 4P -13.073360660 Ry :4DD004: 4D* -6.525016955 Ry :4D 004: 4D -6.306913678 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170969 0.000000 14883.141613 14889.312583 :RTO002: 2 12.233076 0.000000 2355.955583 2368.188659 :RTO003: 3 15.205376 0.000000 304.047006 319.252381 :RTO004: 4 321.395571 0.000000 350518.778489 350840.174059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7171553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187835 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188838 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008024 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000804 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000871 :DIS : CHARGE DISTANCE ( 0.0012194 for atom 1 spin 1) 0.0005473 :BIG check (qbig,qrms,qtot) 0.406D-03 0.518D-03 0.547D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73923 DISTAN 0.157D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.227D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 5.3680 Expected 0.6968 Next 0.1464 All 6.2317 :INFO : Bounds 0.671D-01 0.200D+00 0.683D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.529 RED 5.368 PRED 0.697 NEXT 0.146 :INFO : DMIXM and Projections 0.671D-01 0.146D+00 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.402D-03 ANGLE= 106.2 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.179D-02 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.872 0.000 0.000 43.872 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.061 0.000 0.000 128.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.872 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.061000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51699E+00 :EFG001: EFG = 1.38091 *10**21 V / m**2 V20 TOT/SRF= 1.19590 -0.07524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69045 0.00000 0.00000 -0.69045 0.00000 0.00000 0.00000 -0.69045 0.00000 0.00000 -0.69045 0.00000 0.00000 0.00000 1.38091 0.00000 0.00000 1.38091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.51738 *10**21 V / m**2 V20 TOT/SRF= -0.44806 -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 0.25869 0.00000 0.00000 0.25869 0.00000 0.00000 0.00000 0.25869 0.00000 0.00000 0.25869 0.00000 0.00000 0.00000 -0.51738 0.00000 0.00000 -0.51738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22469 *10**21 V / m**2 V20 TOT/SRF= 1.06061 -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 -0.61235 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 1.22469 0.00000 0.00000 1.22469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 1.02134 *10**21 V / m**2 V20 TOT/SRF= 0.88450 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51067 0.00000 0.00000 -0.51067 0.00000 0.00000 0.00000 -0.51067 0.00000 0.00000 -0.51067 0.00000 0.00000 0.00000 1.02134 0.00000 0.00000 1.02134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.839 0.000 0.000 444.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.143 0.000 0.000 919.143 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4623779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2835888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749771E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127229E-02 :DEN : DENSITY INTEGRALS = -15949.612990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20937 -0.39479 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35847 1.00361 -0.64515 v5,v5c,v5x 0.35847 1.00361 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169255 -3.3169255 -3.3118194 -3.3118194 -3.3019011 :EIG00006: -3.3007518 -1.6921598 -1.6747145 -0.7685672 -0.6610138 :EIG00011: -0.5038691 -0.5038691 -0.4790143 -0.4688387 -0.4688387 :EIG00016: -0.3802891 -0.2201735 -0.1127480 0.2688333 0.3090258 :EIG00021: 0.3139387 0.3300304 0.3300304 0.3446664 0.3446664 :EIG00026: 0.3574728 0.4023650 0.4070612 0.4070612 0.4516049 :EIG00031: 0.4516049 0.5193047 0.5519826 0.5823320 0.5869387 :EIG00036: 0.5869387 0.6066304 0.7365321 0.7879040 0.8012877 :EIG00041: 0.8012877 0.8121099 0.8759284 0.8793949 0.8885760 :EIG00046: 0.8885760 0.8981950 0.8981950 0.8999447 0.9016592 :EIG00051: 0.9100120 0.9100120 0.9148214 0.9187414 0.9232974 :EIG00056: 0.9232974 0.9543972 0.9732024 0.9994725 1.0321657 :EIG00061: 1.0550692 1.0894667 1.1237847 1.1237847 1.1243187 :EIG00066: 1.1297607 1.1297607 1.2247359 1.2977844 1.2977844 :EIG00071: 1.3100861 1.3894641 1.4506348 1.4506348 1.4804985 :EIG00076: 1.5034565 1.5181982 1.5726265 1.6783231 1.6783231 :EIG00081: 1.7023729 1.7504903 1.7504903 1.9065103 1.9473627 :EIG00086: 1.9473627 1.9628478 1.9911411 1.9911411 ******************************************************** :KPT : NUMBER 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 0.449764 2.00000000 :BAN00029: 29 0.402389 0.452470 2.00000000 :BAN00030: 30 0.424991 0.463613 2.00000000 :BAN00031: 31 0.451605 0.479681 2.00000000 :BAN00032: 32 0.466313 0.525276 2.00000000 :BAN00033: 33 0.492528 0.551983 2.00000000 :BAN00034: 34 0.494950 0.587334 1.99763539 :BAN00035: 35 0.523121 0.587334 1.99488075 :BAN00036: 36 0.532094 0.600410 1.77773228 :BAN00037: 37 0.551641 0.708696 0.12232229 :BAN00038: 38 0.553341 0.738216 0.10742930 :BAN00039: 39 0.629396 0.789165 0.00000000 :BAN00040: 40 0.629817 0.801288 0.00000000 :BAN00041: 41 0.792209 0.876154 0.00000000 :BAN00042: 42 0.812110 0.877473 0.00000000 :BAN00043: 43 0.856325 0.883521 0.00000000 Energy to separate low and high energystates: 0.16576 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08505 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1189 0.0245 2.0954 4.2791 0.0000 1.2512 1.3180 1.0682 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.739567 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0997 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4333 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408042 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418759 :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 -0.6657 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306191 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446231 :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 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3458 0.1565 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.991170 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385131949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212161780 Ry :2S 001: 2S -59.139403053 Ry :2PP001: 2P* -50.841413294 Ry :2P 001: 2P -49.924006018 Ry :3S 001: 3S -5.803500912 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.909 0.000 0.000 -400.909 :1S 002: 1S -152.083098528 Ry :2S 002: 2S -11.711734529 Ry :2PP002: 2P* -8.117154152 Ry :2P 002: 2P -8.049836134 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508536414 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.963 0.000 0.000 -790.963 :1S 004: 1S -2844.632734632 Ry :2S 004: 2S -451.616914245 Ry :2PP004: 2P* -425.831218512 Ry :2P 004: 2P -395.465867074 Ry :3S 004: 3S -95.621800281 Ry :3PP004: 3P* -84.755838514 Ry :3P 004: 3P -78.837356219 Ry :3DD004: 3D* -59.815510075 Ry :3D 004: 3D -58.549352361 Ry :4S 004: 4S -18.327912923 Ry :4PP004: 4P* -14.331122661 Ry :4P 004: 4P -13.073383400 Ry :4DD004: 4D* -6.525038724 Ry :4D 004: 4D -6.306935289 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171032 0.000000 14883.141488 14889.312521 :RTO002: 2 12.233050 0.000000 2355.955587 2368.188637 :RTO003: 3 15.205324 0.000000 304.046986 319.252311 :RTO004: 4 321.396318 0.000000 350518.780089 350840.176407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7171962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001093 :DIS : CHARGE DISTANCE ( 0.0012066 for atom 1 spin 1) 0.0005621 :BIG check (qbig,qrms,qtot) 0.402D-03 0.518D-03 0.562D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73882 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.986D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.0008 Expected 0.1464 Next 0.0639 All 0.9770 :INFO : Bounds 0.686D-01 0.200D+00 0.156D+01 0.686D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 1.001 PRED 0.146 NEXT 0.064 :INFO : DMIXM and Projections 0.686D-01 0.639D-01 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.423D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.179D-02 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.930 0.000 0.000 43.930 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.180 0.000 0.000 128.180 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.930 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.180 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.180000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.38548 *10**21 V / m**2 V20 TOT/SRF= 1.19986 -0.07512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69274 0.00000 0.00000 -0.69274 0.00000 0.00000 0.00000 -0.69274 0.00000 0.00000 -0.69274 0.00000 0.00000 0.00000 1.38548 0.00000 0.00000 1.38548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51572 *10**21 V / m**2 V20 TOT/SRF= -0.44663 -0.04975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25786 0.00000 0.00000 0.25786 0.00000 0.00000 0.00000 0.25786 0.00000 0.00000 0.25786 0.00000 0.00000 0.00000 -0.51572 0.00000 0.00000 -0.51572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22642 *10**21 V / m**2 V20 TOT/SRF= 1.06211 -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 -0.61321 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 = 0.10359E+00 :EFG004: EFG = 0.99541 *10**21 V / m**2 V20 TOT/SRF= 0.86205 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49770 0.00000 0.00000 -0.49770 0.00000 0.00000 0.00000 -0.49770 0.00000 0.00000 -0.49770 0.00000 0.00000 0.00000 0.99541 0.00000 0.00000 0.99541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.094 0.000 0.000 444.094 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 918.974 0.000 0.000 918.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627309E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627309E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749456E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127116E-02 :DEN : DENSITY INTEGRALS = -15949.620898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20935 -0.39477 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169440 -3.3169440 -3.3118381 -3.3118381 -3.3019038 :EIG00006: -3.3007545 -1.6921303 -1.6746849 -0.7685621 -0.6610135 :EIG00011: -0.5038438 -0.5038438 -0.4789947 -0.4688130 -0.4688130 :EIG00016: -0.3802745 -0.2201586 -0.1127414 0.2688338 0.3090235 :EIG00021: 0.3139403 0.3300366 0.3300366 0.3446678 0.3446678 :EIG00026: 0.3574719 0.4023629 0.4070692 0.4070692 0.4516090 :EIG00031: 0.4516090 0.5192965 0.5519675 0.5823211 0.5869368 :EIG00036: 0.5869368 0.6066170 0.7365276 0.7879108 0.8012840 :EIG00041: 0.8012840 0.8121248 0.8759228 0.8794422 0.8886226 :EIG00046: 0.8886226 0.8982339 0.8982339 0.8999863 0.9016924 :EIG00051: 0.9100563 0.9100563 0.9148275 0.9187815 0.9233471 :EIG00056: 0.9233471 0.9544108 0.9732430 0.9994894 1.0321903 :EIG00061: 1.0550899 1.0894792 1.1237937 1.1237937 1.1243172 :EIG00066: 1.1297760 1.1297760 1.2247460 1.2977886 1.2977886 :EIG00071: 1.3100929 1.3894711 1.4506452 1.4506452 1.4805028 :EIG00076: 1.5034644 1.5181951 1.5726316 1.6783263 1.6783263 :EIG00081: 1.7023844 1.7504979 1.7504979 1.9065122 1.9473668 :EIG00086: 1.9473668 1.9628520 1.9911443 1.9911443 ******************************************************** :KPT : NUMBER 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 0.449768 2.00000000 :BAN00029: 29 0.402387 0.452472 2.00000000 :BAN00030: 30 0.424991 0.463614 2.00000000 :BAN00031: 31 0.451609 0.479676 2.00000000 :BAN00032: 32 0.466309 0.525268 2.00000000 :BAN00033: 33 0.492521 0.551967 2.00000000 :BAN00034: 34 0.494944 0.587333 1.99762395 :BAN00035: 35 0.523113 0.587333 1.99484547 :BAN00036: 36 0.532087 0.600398 1.77778470 :BAN00037: 37 0.551630 0.708689 0.12231867 :BAN00038: 38 0.553330 0.738212 0.10742721 :BAN00039: 39 0.629389 0.789165 0.00000000 :BAN00040: 40 0.629809 0.801284 0.00000000 :BAN00041: 41 0.792207 0.876199 0.00000000 :BAN00042: 42 0.812125 0.877510 0.00000000 :BAN00043: 43 0.856351 0.883556 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.744238 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0997 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408611 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418811 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306323 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3458 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989258 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384854545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212176520 Ry :2S 001: 2S -59.139426389 Ry :2PP001: 2P* -50.841435552 Ry :2P 001: 2P -49.924028358 Ry :3S 001: 3S -5.803516083 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.313 0.000 0.000 -400.313 :1S 002: 1S -152.083069636 Ry :2S 002: 2S -11.711718263 Ry :2PP002: 2P* -8.117136403 Ry :2P 002: 2P -8.049818450 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508567041 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.159 0.000 0.000 -791.159 :1S 004: 1S -2844.632610918 Ry :2S 004: 2S -451.616804363 Ry :2PP004: 2P* -425.831105894 Ry :2P 004: 2P -395.465755436 Ry :3S 004: 3S -95.621711151 Ry :3PP004: 3P* -84.755748356 Ry :3P 004: 3P -78.837267095 Ry :3DD004: 3D* -59.815418344 Ry :3D 004: 3D -58.549260997 Ry :4S 004: 4S -18.327845815 Ry :4PP004: 4P* -14.331056447 Ry :4P 004: 4P -13.073318462 Ry :4DD004: 4D* -6.524976562 Ry :4D 004: 4D -6.306873581 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170996 0.000000 14883.141516 14889.312511 :RTO002: 2 12.233013 0.000000 2355.955475 2368.188488 :RTO003: 3 15.205438 0.000000 304.047029 319.252467 :RTO004: 4 321.394337 0.000000 350518.775986 350840.170323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7171810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000487 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0012420 for atom 1 spin 1) 0.0005505 :BIG check (qbig,qrms,qtot) 0.414D-03 0.529D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74000 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9668 Expected 0.0639 Next 0.0413 All 1.0188 :INFO : Bounds 0.674D-01 0.200D+00 0.242D+01 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 3.559 RED 0.967 PRED 0.064 NEXT 0.041 :INFO : DMIXM and Projections 0.674D-01 0.413D-01 :DIRP : |BROYD|= 0.417D-03 |PRATT|= 0.378D-03 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.652D-03 |PRATT|= 0.179D-02 ANGLE= 108.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188816 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.781 0.000 0.000 43.781 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.815 0.000 0.000 127.815 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.781 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.815 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.815000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.38465 *10**21 V / m**2 V20 TOT/SRF= 1.19914 -0.07510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69232 0.00000 0.00000 -0.69232 0.00000 0.00000 0.00000 -0.69232 0.00000 0.00000 -0.69232 0.00000 0.00000 0.00000 1.38465 0.00000 0.00000 1.38465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51377 *10**21 V / m**2 V20 TOT/SRF= -0.44494 -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 0.25688 0.00000 0.00000 0.25688 0.00000 0.00000 0.00000 0.25688 0.00000 0.00000 0.25688 0.00000 0.00000 0.00000 -0.51377 0.00000 0.00000 -0.51377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22687 *10**21 V / m**2 V20 TOT/SRF= 1.06250 -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 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 1.22687 0.00000 0.00000 1.22687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98759 *10**21 V / m**2 V20 TOT/SRF= 0.85528 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49380 0.00000 0.00000 -0.49380 0.00000 0.00000 0.00000 -0.49380 0.00000 0.00000 -0.49380 0.00000 0.00000 0.00000 0.98759 0.00000 0.00000 0.98759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.902 0.000 0.000 443.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.988 0.000 0.000 918.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838047E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838047E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749394E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127120E-02 :DEN : DENSITY INTEGRALS = -15949.621866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22440 -0.84268 v5,v5c,v5x -1.20934 -0.39477 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169486 -3.3169486 -3.3118427 -3.3118427 -3.3019001 :EIG00006: -3.3007509 -1.6921283 -1.6746832 -0.7685540 -0.6610017 :EIG00011: -0.5038417 -0.5038417 -0.4789936 -0.4688114 -0.4688114 :EIG00016: -0.3802706 -0.2201563 -0.1127405 0.2688363 0.3090221 :EIG00021: 0.3139482 0.3300446 0.3300446 0.3446680 0.3446680 :EIG00026: 0.3574737 0.4023598 0.4070709 0.4070709 0.4516193 :EIG00031: 0.4516193 0.5192958 0.5519624 0.5823190 0.5869364 :EIG00036: 0.5869364 0.6066118 0.7365261 0.7879100 0.8012836 :EIG00041: 0.8012836 0.8121243 0.8759210 0.8794458 0.8886252 :EIG00046: 0.8886252 0.8982357 0.8982357 0.8999880 0.9016937 :EIG00051: 0.9100586 0.9100586 0.9148270 0.9187841 0.9233503 :EIG00056: 0.9233503 0.9544111 0.9732456 0.9994907 1.0321921 :EIG00061: 1.0550910 1.0894799 1.1237938 1.1237938 1.1243178 :EIG00066: 1.1297777 1.1297777 1.2247487 1.2977895 1.2977895 :EIG00071: 1.3100949 1.3894715 1.4506449 1.4506449 1.4805022 :EIG00076: 1.5034644 1.5181935 1.5726305 1.6783245 1.6783245 :EIG00081: 1.7023859 1.7505004 1.7505004 1.9065102 1.9473672 :EIG00086: 1.9473672 1.9628519 1.9911423 1.9911423 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449769 2.00000000 :BAN00029: 29 0.402383 0.452479 2.00000000 :BAN00030: 30 0.424993 0.463624 2.00000000 :BAN00031: 31 0.451619 0.479674 2.00000000 :BAN00032: 32 0.466307 0.525268 2.00000000 :BAN00033: 33 0.492519 0.551962 2.00000000 :BAN00034: 34 0.494943 0.587333 1.99762187 :BAN00035: 35 0.523111 0.587333 1.99483834 :BAN00036: 36 0.532086 0.600397 1.77778461 :BAN00037: 37 0.551626 0.708687 0.12232325 :BAN00038: 38 0.553327 0.738211 0.10743193 :BAN00039: 39 0.629386 0.789164 0.00000000 :BAN00040: 40 0.629807 0.801284 0.00000000 :BAN00041: 41 0.792206 0.876202 0.00000000 :BAN00042: 42 0.812124 0.877512 0.00000000 :BAN00043: 43 0.856352 0.883557 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.746717 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0996 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408725 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418781 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306401 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446171 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.988699 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384720387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212159630 Ry :2S 001: 2S -59.139418118 Ry :2PP001: 2P* -50.841426071 Ry :2P 001: 2P -49.924018983 Ry :3S 001: 3S -5.803517933 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.159 0.000 0.000 -400.159 :1S 002: 1S -152.083054341 Ry :2S 002: 2S -11.711710186 Ry :2PP002: 2P* -8.117127618 Ry :2P 002: 2P -8.049809695 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508544225 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.271 0.000 0.000 -791.271 :1S 004: 1S -2844.632606387 Ry :2S 004: 2S -451.616800538 Ry :2PP004: 2P* -425.831101969 Ry :2P 004: 2P -395.465751549 Ry :3S 004: 3S -95.621707538 Ry :3PP004: 3P* -84.755744734 Ry :3P 004: 3P -78.837263474 Ry :3DD004: 3D* -59.815414746 Ry :3D 004: 3D -58.549257399 Ry :4S 004: 4S -18.327842095 Ry :4PP004: 4P* -14.331052748 Ry :4P 004: 4P -13.073314784 Ry :4DD004: 4D* -6.524972993 Ry :4D 004: 4D -6.306870026 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171014 0.000000 14883.141415 14889.312430 :RTO002: 2 12.232973 0.000000 2355.955395 2368.188368 :RTO003: 3 15.205392 0.000000 304.047018 319.252411 :RTO004: 4 321.394357 0.000000 350518.776225 350840.170582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187813 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188816 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000779 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000745 :DIS : CHARGE DISTANCE ( 0.0012482 for atom 1 spin 1) 0.0005626 :BIG check (qbig,qrms,qtot) 0.416D-03 0.535D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74026 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.102D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9952 Expected 0.0413 Next 0.0425 All 1.0104 :INFO : Bounds 0.667D-01 0.200D+00 0.235D+01 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 3.589 RED 0.995 PRED 0.041 NEXT 0.042 :INFO : DMIXM and Projections 0.667D-01 0.425D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.369D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.179D-02 ANGLE= 134.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.743 0.000 0.000 43.743 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 43.743 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 43.743000000 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 -------- --------- :ITE337:337. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.38332 *10**21 V / m**2 V20 TOT/SRF= 1.19799 -0.07511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69166 0.00000 0.00000 -0.69166 0.00000 0.00000 0.00000 -0.69166 0.00000 0.00000 -0.69166 0.00000 0.00000 0.00000 1.38332 0.00000 0.00000 1.38332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51307 *10**21 V / m**2 V20 TOT/SRF= -0.44433 -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 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 0.25653 0.00000 0.00000 0.25653 0.00000 0.00000 0.00000 -0.51307 0.00000 0.00000 -0.51307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22697 *10**21 V / m**2 V20 TOT/SRF= 1.06259 -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 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 1.22697 0.00000 0.00000 1.22697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98531 *10**21 V / m**2 V20 TOT/SRF= 0.85330 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49266 0.00000 0.00000 -0.49266 0.00000 0.00000 0.00000 -0.49266 0.00000 0.00000 -0.49266 0.00000 0.00000 0.00000 0.98531 0.00000 0.00000 0.98531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.853 0.000 0.000 443.853 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.095 0.000 0.000 919.095 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749378E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127130E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127130E-02 :DEN : DENSITY INTEGRALS = -15949.621563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20935 -0.39477 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169553 -3.3169553 -3.3118494 -3.3118494 -3.3019000 :EIG00006: -3.3007507 -1.6921284 -1.6746834 -0.7685506 -0.6609968 :EIG00011: -0.5038415 -0.5038415 -0.4789934 -0.4688115 -0.4688115 :EIG00016: -0.3802694 -0.2201569 -0.1127415 0.2688364 0.3090207 :EIG00021: 0.3139516 0.3300477 0.3300477 0.3446665 0.3446665 :EIG00026: 0.3574731 0.4023540 0.4070699 0.4070699 0.4516233 :EIG00031: 0.4516233 0.5192947 0.5519555 0.5823175 0.5869340 :EIG00036: 0.5869340 0.6066046 0.7365255 0.7879095 0.8012820 :EIG00041: 0.8012820 0.8121240 0.8759175 0.8794453 0.8886244 :EIG00046: 0.8886244 0.8982351 0.8982351 0.8999871 0.9016930 :EIG00051: 0.9100579 0.9100579 0.9148267 0.9187835 0.9233495 :EIG00056: 0.9233495 0.9544109 0.9732448 0.9994905 1.0321919 :EIG00061: 1.0550909 1.0894793 1.1237930 1.1237930 1.1243182 :EIG00066: 1.1297777 1.1297777 1.2247493 1.2977896 1.2977896 :EIG00071: 1.3100956 1.3894713 1.4506439 1.4506439 1.4805003 :EIG00076: 1.5034637 1.5181924 1.5726299 1.6783231 1.6783231 :EIG00081: 1.7023855 1.7505008 1.7505008 1.9065092 1.9473668 :EIG00086: 1.9473668 1.9628518 1.9911413 1.9911413 ******************************************************** :KPT : NUMBER 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 0.449768 2.00000000 :BAN00029: 29 0.402378 0.452481 2.00000000 :BAN00030: 30 0.424991 0.463627 2.00000000 :BAN00031: 31 0.451623 0.479670 2.00000000 :BAN00032: 32 0.466305 0.525267 2.00000000 :BAN00033: 33 0.492517 0.551955 2.00000000 :BAN00034: 34 0.494939 0.587330 1.99762321 :BAN00035: 35 0.523107 0.587330 1.99484088 :BAN00036: 36 0.532083 0.600396 1.77776992 :BAN00037: 37 0.551622 0.708685 0.12232891 :BAN00038: 38 0.553323 0.738210 0.10743708 :BAN00039: 39 0.629381 0.789163 0.00000000 :BAN00040: 40 0.629802 0.801282 0.00000000 :BAN00041: 41 0.792205 0.876201 0.00000000 :BAN00042: 42 0.812124 0.877511 0.00000000 :BAN00043: 43 0.856351 0.883557 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0292 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.748520 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6820 0.0996 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408689 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418766 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3688 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306432 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.988627 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384775110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212156998 Ry :2S 001: 2S -59.139419145 Ry :2PP001: 2P* -50.841426608 Ry :2P 001: 2P -49.924019563 Ry :3S 001: 3S -5.803522424 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.117 0.000 0.000 -400.117 :1S 002: 1S -152.083051805 Ry :2S 002: 2S -11.711709173 Ry :2PP002: 2P* -8.117126450 Ry :2P 002: 2P -8.049808534 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508533396 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.392 0.000 0.000 -791.392 :1S 004: 1S -2844.632612563 Ry :2S 004: 2S -451.616805950 Ry :2PP004: 2P* -425.831107560 Ry :2P 004: 2P -395.465757077 Ry :3S 004: 3S -95.621711232 Ry :3PP004: 3P* -84.755748514 Ry :3P 004: 3P -78.837267162 Ry :3DD004: 3D* -59.815418683 Ry :3D 004: 3D -58.549261304 Ry :4S 004: 4S -18.327843781 Ry :4PP004: 4P* -14.331054374 Ry :4P 004: 4P -13.073316316 Ry :4DD004: 4D* -6.524974371 Ry :4D 004: 4D -6.306871375 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171020 0.000000 14883.141393 14889.312413 :RTO002: 2 12.232962 0.000000 2355.955375 2368.188337 :RTO003: 3 15.205368 0.000000 304.047012 319.252380 :RTO004: 4 321.394443 0.000000 350518.776657 350840.171099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8725193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187664 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000950 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000734 :DIS : CHARGE DISTANCE ( 0.0012686 for atom 1 spin 1) 0.0005743 :BIG check (qbig,qrms,qtot) 0.423D-03 0.544D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74032 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.228D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0084 Expected 0.0425 Next 0.0382 All 1.0136 :INFO : Bounds 0.658D-01 0.200D+00 0.262D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 1.008 PRED 0.042 NEXT 0.038 :INFO : DMIXM and Projections 0.658D-01 0.382D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.368D-03 ANGLE= 59.8 DEGREES :DIRB : |BROYD|= 0.516D-03 |PRATT|= 0.180D-02 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.736 0.000 0.000 43.736 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 43.736 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 43.736000000 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 -------- --------- :ITE338:338. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.38590 *10**21 V / m**2 V20 TOT/SRF= 1.20023 -0.07508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69295 0.00000 0.00000 -0.69295 0.00000 0.00000 0.00000 -0.69295 0.00000 0.00000 -0.69295 0.00000 0.00000 0.00000 1.38590 0.00000 0.00000 1.38590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51356 *10**21 V / m**2 V20 TOT/SRF= -0.44476 -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 0.25678 0.00000 0.00000 0.25678 0.00000 0.00000 0.00000 0.25678 0.00000 0.00000 0.25678 0.00000 0.00000 0.00000 -0.51356 0.00000 0.00000 -0.51356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22699 *10**21 V / m**2 V20 TOT/SRF= 1.06260 -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 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 1.22699 0.00000 0.00000 1.22699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98623 *10**21 V / m**2 V20 TOT/SRF= 0.85410 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49311 0.00000 0.00000 -0.49311 0.00000 0.00000 0.00000 -0.49311 0.00000 0.00000 -0.49311 0.00000 0.00000 0.00000 0.98623 0.00000 0.00000 0.98623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.822 0.000 0.000 443.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4630064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838290E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127120E-02 :DEN : DENSITY INTEGRALS = -15949.622742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20934 -0.39476 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169424 -3.3169424 -3.3118365 -3.3118365 -3.3018984 :EIG00006: -3.3007491 -1.6921282 -1.6746832 -0.7685518 -0.6609978 :EIG00011: -0.5038415 -0.5038415 -0.4789940 -0.4688115 -0.4688115 :EIG00016: -0.3802695 -0.2201535 -0.1127386 0.2688387 0.3090229 :EIG00021: 0.3139506 0.3300471 0.3300471 0.3446706 0.3446706 :EIG00026: 0.3574767 0.4023663 0.4070739 0.4070739 0.4516229 :EIG00031: 0.4516229 0.5192968 0.5519689 0.5823193 0.5869397 :EIG00036: 0.5869397 0.6066185 0.7365263 0.7879096 0.8012852 :EIG00041: 0.8012852 0.8121237 0.8759251 0.8794475 0.8886266 :EIG00046: 0.8886266 0.8982364 0.8982364 0.8999887 0.9016944 :EIG00051: 0.9100597 0.9100597 0.9148273 0.9187853 0.9233520 :EIG00056: 0.9233520 0.9544104 0.9732476 0.9994910 1.0321930 :EIG00061: 1.0550910 1.0894814 1.1237948 1.1237948 1.1243177 :EIG00066: 1.1297788 1.1297788 1.2247498 1.2977902 1.2977902 :EIG00071: 1.3100957 1.3894721 1.4506459 1.4506459 1.4805046 :EIG00076: 1.5034655 1.5181938 1.5726301 1.6783256 1.6783256 :EIG00081: 1.7023881 1.7505016 1.7505016 1.9065099 1.9473678 :EIG00086: 1.9473678 1.9628525 1.9911426 1.9911426 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449772 2.00000000 :BAN00029: 29 0.402390 0.452482 2.00000000 :BAN00030: 30 0.424998 0.463627 2.00000000 :BAN00031: 31 0.451623 0.479679 2.00000000 :BAN00032: 32 0.466310 0.525269 2.00000000 :BAN00033: 33 0.492521 0.551969 2.00000000 :BAN00034: 34 0.494947 0.587336 1.99761784 :BAN00035: 35 0.523115 0.587336 1.99482794 :BAN00036: 36 0.532089 0.600397 1.77780648 :BAN00037: 37 0.551629 0.708688 0.12231709 :BAN00038: 38 0.553330 0.738211 0.10742663 :BAN00039: 39 0.629391 0.789165 0.00000000 :BAN00040: 40 0.629812 0.801285 0.00000000 :BAN00041: 41 0.792208 0.876203 0.00000000 :BAN00042: 42 0.812124 0.877513 0.00000000 :BAN00043: 43 0.856352 0.883558 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.745735 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0996 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408870 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418771 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306421 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.988403 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384530614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212154500 Ry :2S 001: 2S -59.139413433 Ry :2PP001: 2P* -50.841421324 Ry :2P 001: 2P -49.924014242 Ry :3S 001: 3S -5.803513208 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.101 0.000 0.000 -400.101 :1S 002: 1S -152.083049056 Ry :2S 002: 2S -11.711707235 Ry :2PP002: 2P* -8.117124452 Ry :2P 002: 2P -8.049806539 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508536238 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.130 0.000 0.000 -791.130 :1S 004: 1S -2844.632597019 Ry :2S 004: 2S -451.616792575 Ry :2PP004: 2P* -425.831093716 Ry :2P 004: 2P -395.465743399 Ry :3S 004: 3S -95.621701939 Ry :3PP004: 3P* -84.755739017 Ry :3P 004: 3P -78.837257878 Ry :3DD004: 3D* -59.815408838 Ry :3D 004: 3D -58.549251534 Ry :4S 004: 4S -18.327839050 Ry :4PP004: 4P* -14.331049791 Ry :4P 004: 4P -13.073311960 Ry :4DD004: 4D* -6.524970425 Ry :4D 004: 4D -6.306867502 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171008 0.000000 14883.141408 14889.312416 :RTO002: 2 12.232970 0.000000 2355.955375 2368.188345 :RTO003: 3 15.205375 0.000000 304.047015 319.252390 :RTO004: 4 321.394334 0.000000 350518.775795 350840.170129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187715 :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= 12.7289771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000895 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0012245 for atom 1 spin 1) 0.0005566 :BIG check (qbig,qrms,qtot) 0.408D-03 0.527D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74032 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.101D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9784 Expected 0.0382 Next 0.0403 All 0.9752 :INFO : Bounds 0.675D-01 0.200D+00 0.248D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.648 RED 0.978 PRED 0.038 NEXT 0.040 :INFO : DMIXM and Projections 0.675D-01 0.403D-01 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.374D-03 ANGLE= 131.0 DEGREES :DIRB : |BROYD|= 0.652D-03 |PRATT|= 0.180D-02 ANGLE= 145.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.721 0.000 0.000 43.721 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 43.721 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 43.721000000 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 -------- --------- :ITE339:339. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51702E+00 :EFG001: EFG = 1.38382 *10**21 V / m**2 V20 TOT/SRF= 1.19842 -0.07511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69191 0.00000 0.00000 -0.69191 0.00000 0.00000 0.00000 -0.69191 0.00000 0.00000 -0.69191 0.00000 0.00000 0.00000 1.38382 0.00000 0.00000 1.38382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51368 *10**21 V / m**2 V20 TOT/SRF= -0.44486 -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 0.25684 0.00000 0.00000 0.25684 0.00000 0.00000 0.00000 0.25684 0.00000 0.00000 0.25684 0.00000 0.00000 0.00000 -0.51368 0.00000 0.00000 -0.51368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66551E+00 :EFG003: EFG = 1.22700 *10**21 V / m**2 V20 TOT/SRF= 1.06261 -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 -0.61350 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 = 0.10360E+00 :EFG004: EFG = 0.98458 *10**21 V / m**2 V20 TOT/SRF= 0.85267 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49229 0.00000 0.00000 -0.49229 0.00000 0.00000 0.00000 -0.49229 0.00000 0.00000 -0.49229 0.00000 0.00000 0.00000 0.98458 0.00000 0.00000 0.98458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.770 0.000 0.000 443.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.114 0.000 0.000 919.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2837951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749348E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127109E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127109E-02 :DEN : DENSITY INTEGRALS = -15949.622829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84268 v5,v5c,v5x -1.20935 -0.39477 -0.81458 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169532 -3.3169532 -3.3118473 -3.3118473 -3.3018953 :EIG00006: -3.3007461 -1.6921245 -1.6746794 -0.7685506 -0.6609980 :EIG00011: -0.5038383 -0.5038383 -0.4789905 -0.4688081 -0.4688081 :EIG00016: -0.3802676 -0.2201544 -0.1127393 0.2688371 0.3090224 :EIG00021: 0.3139512 0.3300478 0.3300478 0.3446687 0.3446687 :EIG00026: 0.3574739 0.4023559 0.4070720 0.4070720 0.4516229 :EIG00031: 0.4516229 0.5192977 0.5519573 0.5823198 0.5869367 :EIG00036: 0.5869367 0.6066066 0.7365263 0.7879120 0.8012841 :EIG00041: 0.8012841 0.8121269 0.8759196 0.8794511 0.8886303 :EIG00046: 0.8886303 0.8982405 0.8982405 0.8999927 0.9016978 :EIG00051: 0.9100638 0.9100638 0.9148287 0.9187889 0.9233557 :EIG00056: 0.9233557 0.9544130 0.9732503 0.9994931 1.0321956 :EIG00061: 1.0550936 1.0894815 1.1237947 1.1237947 1.1243189 :EIG00066: 1.1297800 1.1297800 1.2247513 1.2977908 1.2977908 :EIG00071: 1.3100970 1.3894731 1.4506461 1.4506461 1.4805021 :EIG00076: 1.5034651 1.5181936 1.5726314 1.6783247 1.6783247 :EIG00081: 1.7023879 1.7505021 1.7505021 1.9065109 1.9473682 :EIG00086: 1.9473682 1.9628531 1.9911431 1.9911431 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449770 2.00000000 :BAN00029: 29 0.402380 0.452482 2.00000000 :BAN00030: 30 0.424992 0.463627 2.00000000 :BAN00031: 31 0.451623 0.479672 2.00000000 :BAN00032: 32 0.466307 0.525270 2.00000000 :BAN00033: 33 0.492519 0.551957 2.00000000 :BAN00034: 34 0.494942 0.587333 1.99762240 :BAN00035: 35 0.523109 0.587333 1.99483850 :BAN00036: 36 0.532086 0.600397 1.77776688 :BAN00037: 37 0.551623 0.708687 0.12233186 :BAN00038: 38 0.553324 0.738211 0.10744037 :BAN00039: 39 0.629384 0.789165 0.00000000 :BAN00040: 40 0.629805 0.801284 0.00000000 :BAN00041: 41 0.792207 0.876207 0.00000000 :BAN00042: 42 0.812127 0.877516 0.00000000 :BAN00043: 43 0.856356 0.883562 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.749292 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6820 0.0996 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408679 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418777 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306443 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446168 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.988565 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384632409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212151553 Ry :2S 001: 2S -59.139413864 Ry :2PP001: 2P* -50.841421243 Ry :2P 001: 2P -49.924014207 Ry :3S 001: 3S -5.803519395 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.042 0.000 0.000 -400.042 :1S 002: 1S -152.083047125 Ry :2S 002: 2S -11.711704315 Ry :2PP002: 2P* -8.117121582 Ry :2P 002: 2P -8.049803669 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508539358 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 -2844.632598477 Ry :2S 004: 2S -451.616793242 Ry :2PP004: 2P* -425.831094579 Ry :2P 004: 2P -395.465744194 Ry :3S 004: 3S -95.621700622 Ry :3PP004: 3P* -84.755737800 Ry :3P 004: 3P -78.837256554 Ry :3DD004: 3D* -59.815407808 Ry :3D 004: 3D -58.549250466 Ry :4S 004: 4S -18.327835522 Ry :4PP004: 4P* -14.331046216 Ry :4P 004: 4P -13.073308299 Ry :4DD004: 4D* -6.524966668 Ry :4D 004: 4D -6.306863723 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171020 0.000000 14883.141264 14889.312283 :RTO002: 2 12.232949 0.000000 2355.955380 2368.188330 :RTO003: 3 15.205387 0.000000 304.047019 319.252405 :RTO004: 4 321.394192 0.000000 350518.776086 350840.170278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8725076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187773 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000823 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000786 :DIS : CHARGE DISTANCE ( 0.0012614 for atom 1 spin 1) 0.0005709 :BIG check (qbig,qrms,qtot) 0.420D-03 0.542D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74042 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.104D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.219D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0281 Expected 0.0403 Next 0.0359 All 1.0293 :INFO : Bounds 0.655D-01 0.200D+00 0.279D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 3.680 RED 1.028 PRED 0.040 NEXT 0.036 :INFO : DMIXM and Projections 0.655D-01 0.359D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.376D-03 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.867D-03 |PRATT|= 0.180D-02 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188830 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.728 0.000 0.000 43.728 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.691 0.000 0.000 127.691 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.728 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.728000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.691000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.38504 *10**21 V / m**2 V20 TOT/SRF= 1.19948 -0.07509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69252 0.00000 0.00000 -0.69252 0.00000 0.00000 0.00000 -0.69252 0.00000 0.00000 -0.69252 0.00000 0.00000 0.00000 1.38504 0.00000 0.00000 1.38504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51249 *10**21 V / m**2 V20 TOT/SRF= -0.44383 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25625 0.00000 0.00000 0.25625 0.00000 0.00000 0.00000 0.25625 0.00000 0.00000 0.25625 0.00000 0.00000 0.00000 -0.51249 0.00000 0.00000 -0.51249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22713 *10**21 V / m**2 V20 TOT/SRF= 1.06273 -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 -0.61357 0.00000 0.00000 -0.61357 0.00000 0.00000 0.00000 -0.61357 0.00000 0.00000 -0.61357 0.00000 0.00000 0.00000 1.22713 0.00000 0.00000 1.22713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98457 *10**21 V / m**2 V20 TOT/SRF= 0.85266 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49229 0.00000 0.00000 -0.49229 0.00000 0.00000 0.00000 -0.49229 0.00000 0.00000 -0.49229 0.00000 0.00000 0.00000 0.98457 0.00000 0.00000 0.98457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.000 0.000 0.000 444.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4630997E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838858E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127144E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127144E-02 :DEN : DENSITY INTEGRALS = -15949.620756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22440 -0.84268 v5,v5c,v5x -1.20934 -0.39477 -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 0.35848 1.00363 -0.64516 v5,v5c,v5x 0.35848 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169440 -3.3169440 -3.3118381 -3.3118381 -3.3018995 :EIG00006: -3.3007502 -1.6921323 -1.6746872 -0.7685554 -0.6610024 :EIG00011: -0.5038446 -0.5038446 -0.4789972 -0.4688145 -0.4688145 :EIG00016: -0.3802735 -0.2201593 -0.1127433 0.2688354 0.3090210 :EIG00021: 0.3139473 0.3300434 0.3300434 0.3446677 0.3446677 :EIG00026: 0.3574732 0.4023630 0.4070698 0.4070698 0.4516185 :EIG00031: 0.4516185 0.5192953 0.5519662 0.5823185 0.5869374 :EIG00036: 0.5869374 0.6066160 0.7365245 0.7879079 0.8012835 :EIG00041: 0.8012835 0.8121206 0.8759211 0.8794397 0.8886193 :EIG00046: 0.8886193 0.8982297 0.8982297 0.8999820 0.9016883 :EIG00051: 0.9100522 0.9100522 0.9148240 0.9187781 0.9233439 :EIG00056: 0.9233439 0.9544093 0.9732401 0.9994881 1.0321875 :EIG00061: 1.0550887 1.0894780 1.1237919 1.1237919 1.1243163 :EIG00066: 1.1297747 1.1297747 1.2247465 1.2977877 1.2977877 :EIG00071: 1.3100929 1.3894692 1.4506424 1.4506424 1.4805016 :EIG00076: 1.5034627 1.5181917 1.5726284 1.6783228 1.6783228 :EIG00081: 1.7023829 1.7504989 1.7504989 1.9065082 1.9473656 :EIG00086: 1.9473656 1.9628497 1.9911395 1.9911395 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449768 2.00000000 :BAN00029: 29 0.402387 0.452478 2.00000000 :BAN00030: 30 0.424994 0.463623 2.00000000 :BAN00031: 31 0.451619 0.479677 2.00000000 :BAN00032: 32 0.466308 0.525267 2.00000000 :BAN00033: 33 0.492520 0.551966 2.00000000 :BAN00034: 34 0.494944 0.587334 1.99761992 :BAN00035: 35 0.523113 0.587334 1.99483368 :BAN00036: 36 0.532087 0.600396 1.77779773 :BAN00037: 37 0.551627 0.708687 0.12231949 :BAN00038: 38 0.553328 0.738209 0.10742919 :BAN00039: 39 0.629388 0.789163 0.00000000 :BAN00040: 40 0.629809 0.801283 0.00000000 :BAN00041: 41 0.792206 0.876196 0.00000000 :BAN00042: 42 0.812121 0.877507 0.00000000 :BAN00043: 43 0.856348 0.883552 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.745867 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0997 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408885 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418778 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306372 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446179 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.988616 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384752218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212152315 Ry :2S 001: 2S -59.139412236 Ry :2PP001: 2P* -50.841419986 Ry :2P 001: 2P -49.924012916 Ry :3S 001: 3S -5.803514412 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.250 0.000 0.000 -400.250 :1S 002: 1S -152.083061352 Ry :2S 002: 2S -11.711718025 Ry :2PP002: 2P* -8.117135359 Ry :2P 002: 2P -8.049817435 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508543934 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.424 0.000 0.000 -791.424 :1S 004: 1S -2844.632621950 Ry :2S 004: 2S -451.616815020 Ry :2PP004: 2P* -425.831116678 Ry :2P 004: 2P -395.465766176 Ry :3S 004: 3S -95.621719937 Ry :3PP004: 3P* -84.755757241 Ry :3P 004: 3P -78.837275860 Ry :3DD004: 3D* -59.815427434 Ry :3D 004: 3D -58.549270047 Ry :4S 004: 4S -18.327851296 Ry :4PP004: 4P* -14.331061804 Ry :4P 004: 4P -13.073323640 Ry :4DD004: 4D* -6.524981434 Ry :4D 004: 4D -6.306878398 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171016 0.000000 14883.141489 14889.312505 :RTO002: 2 12.233000 0.000000 2355.955381 2368.188381 :RTO003: 3 15.205388 0.000000 304.047017 319.252405 :RTO004: 4 321.394629 0.000000 350518.776940 350840.171569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187783 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188830 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000811 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000718 :DIS : CHARGE DISTANCE ( 0.0012160 for atom 1 spin 1) 0.0005501 :BIG check (qbig,qrms,qtot) 0.405D-03 0.522D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74027 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.100D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9603 Expected 0.0359 Next 0.0388 All 0.9638 :INFO : Bounds 0.680D-01 0.200D+00 0.258D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 0.960 PRED 0.036 NEXT 0.039 :INFO : DMIXM and Projections 0.680D-01 0.388D-01 :DIRP : |BROYD|= 0.324D-04 |PRATT|= 0.376D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.180D-02 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023892 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188829 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.750 0.000 0.000 43.750 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.705 0.000 0.000 127.705 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.750 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.750000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.705000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51701E+00 :EFG001: EFG = 1.38584 *10**21 V / m**2 V20 TOT/SRF= 1.20017 -0.07509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69292 0.00000 0.00000 -0.69292 0.00000 0.00000 0.00000 -0.69292 0.00000 0.00000 -0.69292 0.00000 0.00000 0.00000 1.38584 0.00000 0.00000 1.38584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51259 *10**21 V / m**2 V20 TOT/SRF= -0.44392 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 0.25629 0.00000 0.00000 0.25629 0.00000 0.00000 0.00000 -0.51259 0.00000 0.00000 -0.51259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22717 *10**21 V / m**2 V20 TOT/SRF= 1.06276 -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 -0.61358 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 1.22717 0.00000 0.00000 1.22717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10359E+00 :EFG004: EFG = 0.98419 *10**21 V / m**2 V20 TOT/SRF= 0.85234 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49210 0.00000 0.00000 -0.49210 0.00000 0.00000 0.00000 -0.49210 0.00000 0.00000 -0.49210 0.00000 0.00000 0.00000 0.98419 0.00000 0.00000 0.98419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.006 0.000 0.000 444.006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4630960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749407E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127149E-02 :DEN : DENSITY INTEGRALS = -15949.620505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20934 -0.39476 -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 0.35848 1.00363 -0.64516 v5,v5c,v5x 0.35848 1.00363 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169421 -3.3169421 -3.3118361 -3.3118361 -3.3018998 :EIG00006: -3.3007505 -1.6921325 -1.6746874 -0.7685555 -0.6610026 :EIG00011: -0.5038447 -0.5038447 -0.4789973 -0.4688146 -0.4688146 :EIG00016: -0.3802738 -0.2201597 -0.1127437 0.2688356 0.3090210 :EIG00021: 0.3139472 0.3300433 0.3300433 0.3446679 0.3446679 :EIG00026: 0.3574735 0.4023646 0.4070697 0.4070697 0.4516183 :EIG00031: 0.4516183 0.5192954 0.5519681 0.5823185 0.5869380 :EIG00036: 0.5869380 0.6066180 0.7365247 0.7879080 0.8012836 :EIG00041: 0.8012836 0.8121205 0.8759220 0.8794389 0.8886185 :EIG00046: 0.8886185 0.8982291 0.8982291 0.8999814 0.9016876 :EIG00051: 0.9100514 0.9100514 0.9148240 0.9187773 0.9233431 :EIG00056: 0.9233431 0.9544094 0.9732393 0.9994878 1.0321869 :EIG00061: 1.0550885 1.0894780 1.1237919 1.1237919 1.1243162 :EIG00066: 1.1297745 1.1297745 1.2247463 1.2977876 1.2977876 :EIG00071: 1.3100928 1.3894692 1.4506424 1.4506424 1.4805019 :EIG00076: 1.5034626 1.5181916 1.5726284 1.6783231 1.6783231 :EIG00081: 1.7023829 1.7504988 1.7504988 1.9065084 1.9473655 :EIG00086: 1.9473655 1.9628495 1.9911396 1.9911396 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383809 0.449768 2.00000000 :BAN00029: 29 0.402388 0.452478 2.00000000 :BAN00030: 30 0.424995 0.463623 2.00000000 :BAN00031: 31 0.451618 0.479678 2.00000000 :BAN00032: 32 0.466309 0.525267 2.00000000 :BAN00033: 33 0.492520 0.551968 2.00000000 :BAN00034: 34 0.494945 0.587334 1.99761926 :BAN00035: 35 0.523114 0.587334 1.99483223 :BAN00036: 36 0.532088 0.600396 1.77780439 :BAN00037: 37 0.551628 0.708687 0.12231709 :BAN00038: 38 0.553329 0.738210 0.10742703 :BAN00039: 39 0.629390 0.789163 0.00000000 :BAN00040: 40 0.629810 0.801284 0.00000000 :BAN00041: 41 0.792206 0.876195 0.00000000 :BAN00042: 42 0.812120 0.877506 0.00000000 :BAN00043: 43 0.856347 0.883552 0.00000000 Energy to separate low and high energystates: 0.16577 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1190 0.0245 2.0954 4.2791 0.0000 1.2512 1.3181 1.0683 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2534 0.4000 0.3154 0.4114 6.0291 0.5060 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.745275 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6821 0.0997 0.0103 0.5619 1.1201 0.0000 0.0168 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6645 0.4114 0.0983 0.4998 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.408923 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418779 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.306358 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.988657 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384733597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212150959 Ry :2S 001: 2S -59.139410733 Ry :2PP001: 2P* -50.841418490 Ry :2P 001: 2P -49.924011419 Ry :3S 001: 3S -5.803513219 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.255 0.000 0.000 -400.255 :1S 002: 1S -152.083065390 Ry :2S 002: 2S -11.711720577 Ry :2PP002: 2P* -8.117138025 Ry :2P 002: 2P -8.049820097 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508544182 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.557 0.000 0.000 -791.557 :1S 004: 1S -2844.632626256 Ry :2S 004: 2S -451.616818923 Ry :2PP004: 2P* -425.831120673 Ry :2P 004: 2P -395.465770139 Ry :3S 004: 3S -95.621722930 Ry :3PP004: 3P* -84.755760281 Ry :3P 004: 3P -78.837278848 Ry :3DD004: 3D* -59.815430558 Ry :3D 004: 3D -58.549273153 Ry :4S 004: 4S -18.327852949 Ry :4PP004: 4P* -14.331063405 Ry :4P 004: 4P -13.073325166 Ry :4DD004: 4D* -6.524982825 Ry :4D 004: 4D -6.306879766 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171015 0.000000 14883.141468 14889.312483 :RTO002: 2 12.233013 0.000000 2355.955396 2368.188409 :RTO003: 3 15.205389 0.000000 304.047017 319.252406 :RTO004: 4 321.394668 0.000000 350518.777109 350840.171776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8724600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187787 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023892 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188829 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000730 :DIS : CHARGE DISTANCE ( 0.0012097 for atom 1 spin 1) 0.0005468 :BIG check (qbig,qrms,qtot) 0.403D-03 0.519D-03 0.547D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74029 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.998D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.295D+01 :INFO : Block 5 0.312D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9946 Expected 0.0388 Next 0.2313 All 0.9946 :INFO : Bounds 0.684D-01 0.200D+00 0.432D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.073 RED 0.995 PRED 0.039 NEXT 0.231 :INFO : DMIXM and Projections 0.684D-01 0.231D+00 :DIRP : |BROYD|= 0.454D-02 |PRATT|= 0.413D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.198D-01 |PRATT|= 0.181D-02 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020938 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.751 0.000 0.000 43.751 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 43.751 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 43.751000000 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 -------- --------- :ITE342:342. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51713E+00 :EFG001: EFG = 1.50286 *10**21 V / m**2 V20 TOT/SRF= 1.30152 -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 -0.75143 0.00000 0.00000 -0.75143 0.00000 0.00000 0.00000 -0.75143 0.00000 0.00000 -0.75143 0.00000 0.00000 0.00000 1.50286 0.00000 0.00000 1.50286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.52071 *10**21 V / m**2 V20 TOT/SRF= -0.45095 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26035 0.00000 0.00000 0.26035 0.00000 0.00000 0.00000 0.26035 0.00000 0.00000 0.26035 0.00000 0.00000 0.00000 -0.52071 0.00000 0.00000 -0.52071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66545E+00 :EFG003: EFG = 1.22896 *10**21 V / m**2 V20 TOT/SRF= 1.06431 -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 -0.61448 0.00000 0.00000 -0.61448 0.00000 0.00000 0.00000 -0.61448 0.00000 0.00000 -0.61448 0.00000 0.00000 0.00000 1.22896 0.00000 0.00000 1.22896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98930 *10**21 V / m**2 V20 TOT/SRF= 0.85676 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49465 0.00000 0.00000 -0.49465 0.00000 0.00000 0.00000 -0.49465 0.00000 0.00000 -0.49465 0.00000 0.00000 0.00000 0.98930 0.00000 0.00000 0.98930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.085 0.000 0.000 444.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.890 0.000 0.000 923.890 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849519E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749904E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749904E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127434E-02 :DEN : DENSITY INTEGRALS = -15949.615387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22430 -0.39445 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61838 0.22430 -0.84268 v5,v5c,v5x -1.20900 -0.39445 -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 0.35852 1.00371 -0.64519 v5,v5c,v5x 0.35852 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165404 -3.3165404 -3.3114337 -3.3114337 -3.3019804 :EIG00006: -3.3008314 -1.6921838 -1.6747375 -0.7685989 -0.6610493 :EIG00011: -0.5038896 -0.5038896 -0.4790471 -0.4688572 -0.4688572 :EIG00016: -0.3803173 -0.2201182 -0.1127162 0.2688919 0.3090474 :EIG00021: 0.3139068 0.3300062 0.3300062 0.3447390 0.3447390 :EIG00026: 0.3575664 0.4027321 0.4071337 0.4071337 0.4515793 :EIG00031: 0.4515793 0.5192874 0.5523954 0.5823167 0.5870563 :EIG00036: 0.5870563 0.6070490 0.7365437 0.7878835 0.8013321 :EIG00041: 0.8013321 0.8120706 0.8761536 0.8793616 0.8885512 :EIG00046: 0.8885512 0.8981663 0.8981663 0.8999184 0.9016278 :EIG00051: 0.9099840 0.9099840 0.9148268 0.9187069 0.9232722 :EIG00056: 0.9232722 0.9543814 0.9731881 0.9994488 1.0321250 :EIG00061: 1.0550466 1.0894937 1.1238138 1.1238138 1.1242870 :EIG00066: 1.1297610 1.1297610 1.2247168 1.2977802 1.2977802 :EIG00071: 1.3100658 1.3894792 1.4506658 1.4506658 1.4806041 :EIG00076: 1.5034839 1.5182067 1.5726098 1.6783739 1.6783739 :EIG00081: 1.7024240 1.7504906 1.7504906 1.9065138 1.9473614 :EIG00086: 1.9473614 1.9628438 1.9911577 1.9911577 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383819 0.449855 2.00000000 :BAN00029: 29 0.402756 0.452482 2.00000000 :BAN00030: 30 0.425219 0.463615 2.00000000 :BAN00031: 31 0.451579 0.479940 2.00000000 :BAN00032: 32 0.466429 0.525260 2.00000000 :BAN00033: 33 0.492609 0.552395 2.00000000 :BAN00034: 34 0.495131 0.587450 1.99751938 :BAN00035: 35 0.523342 0.587450 1.99435079 :BAN00036: 36 0.532210 0.600394 1.77937378 :BAN00037: 37 0.551854 0.708764 0.12180345 :BAN00038: 38 0.553532 0.738248 0.10695259 :BAN00039: 39 0.629656 0.789187 0.00000000 :BAN00040: 40 0.630075 0.801332 0.00000000 :BAN00041: 41 0.792248 0.876124 0.00000000 :BAN00042: 42 0.812071 0.877451 0.00000000 :BAN00043: 43 0.856303 0.883501 0.00000000 Energy to separate low and high energystates: 0.16588 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08508 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872700 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1177 0.0245 2.0954 4.2790 0.0000 1.2525 1.3170 1.0669 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2688 0.0898 -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: 0.2534 0.4001 0.3154 0.4115 6.0279 0.5061 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.620068 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6825 0.0997 0.0103 0.5621 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4115 0.0983 0.4999 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.415553 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3113 0.3252 0.0162 0.3690 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304903 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.986943 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379977955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7941003139 = 26.1571336264 sum_i Sigma_oo(i)*n(i)/2= 81.7664057689 *n/2= 81.7699546884 :EORB -0.584439864576 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212032603 Ry :2S 001: 2S -59.139220795 Ry :2PP001: 2P* -50.841237597 Ry :2P 001: 2P -49.923829712 Ry :3S 001: 3S -5.803268524 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.598 0.000 0.000 -400.598 :1S 002: 1S -152.083287581 Ry :2S 002: 2S -11.711863333 Ry :2PP002: 2P* -8.117287230 Ry :2P 002: 2P -8.049968965 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508579015 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.548 0.000 0.000 -795.548 :1S 004: 1S -2844.632767168 Ry :2S 004: 2S -451.616956467 Ry :2PP004: 2P* -425.831259014 Ry :2P 004: 2P -395.465908199 Ry :3S 004: 3S -95.621849903 Ry :3PP004: 3P* -84.755887853 Ry :3P 004: 3P -78.837405632 Ry :3DD004: 3D* -59.815559212 Ry :3D 004: 3D -58.549401567 Ry :4S 004: 4S -18.327951491 Ry :4PP004: 4P* -14.331160450 Ry :4P 004: 4P -13.073420206 Ry :4DD004: 4D* -6.525073815 Ry :4D 004: 4D -6.306970086 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170845 0.000000 14883.141468 14889.312312 :RTO002: 2 12.233999 0.000000 2355.956308 2368.190307 :RTO003: 3 15.205370 0.000000 304.047012 319.252381 :RTO004: 4 321.397124 0.000000 350518.778855 350840.175979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188334 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020938 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000933 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000553 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001259 :DIS : CHARGE DISTANCE ( 0.0004487 for atom 1 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.150D-03 0.169D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74065 DISTAN 0.542D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.205D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.266D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.3143 Expected 0.2313 Next 0.9462 All 0.2186 :INFO : Bounds 0.137D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 0.314 PRED 0.231 NEXT 0.946 :INFO : DMIXM and Projections 0.106D+00 0.946D+00 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.242D-03 ANGLE= 47.0 DEGREES :DIRB : |BROYD|= 0.923D-03 |PRATT|= 0.609D-03 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.524027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.487 0.000 0.000 43.487 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.342 0.000 0.000 128.342 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.487 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.342 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.487000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.342000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51717E+00 :EFG001: EFG = 1.50139 *10**21 V / m**2 V20 TOT/SRF= 1.30024 -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 -0.75069 0.00000 0.00000 -0.75069 0.00000 0.00000 0.00000 -0.75069 0.00000 0.00000 -0.75069 0.00000 0.00000 0.00000 1.50139 0.00000 0.00000 1.50139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33820E+00 :EFG002: EFG = -0.51980 *10**21 V / m**2 V20 TOT/SRF= -0.45016 -0.04970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25990 0.00000 0.00000 0.25990 0.00000 0.00000 0.00000 0.25990 0.00000 0.00000 0.25990 0.00000 0.00000 0.00000 -0.51980 0.00000 0.00000 -0.51980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22883 *10**21 V / m**2 V20 TOT/SRF= 1.06419 -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 -0.61441 0.00000 0.00000 -0.61441 0.00000 0.00000 0.00000 -0.61441 0.00000 0.00000 -0.61441 0.00000 0.00000 0.00000 1.22883 0.00000 0.00000 1.22883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10355E+00 :EFG004: EFG = 0.98868 *10**21 V / m**2 V20 TOT/SRF= 0.85622 0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49434 0.00000 0.00000 -0.49434 0.00000 0.00000 0.00000 -0.49434 0.00000 0.00000 -0.49434 0.00000 0.00000 0.00000 0.98868 0.00000 0.00000 0.98868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.389 0.000 0.000 443.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 922.946 0.000 0.000 922.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749803E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127339E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127339E-02 :DEN : DENSITY INTEGRALS = -15949.618809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61840 0.22429 -0.84268 v5,v5c,v5x -1.20895 -0.39440 -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 0.35852 1.00371 -0.64519 v5,v5c,v5x 0.35852 1.00371 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165249 -3.3165249 -3.3114183 -3.3114183 -3.3019597 :EIG00006: -3.3008106 -1.6921865 -1.6747399 -0.7686166 -0.6610722 :EIG00011: -0.5038968 -0.5038968 -0.4790491 -0.4688638 -0.4688638 :EIG00016: -0.3803210 -0.2200957 -0.1127010 0.2688878 0.3090557 :EIG00021: 0.3138852 0.3299911 0.3299911 0.3447571 0.3447571 :EIG00026: 0.3575686 0.4027568 0.4071525 0.4071525 0.4515612 :EIG00031: 0.4515612 0.5193061 0.5524155 0.5823244 0.5870769 :EIG00036: 0.5870769 0.6070675 0.7365391 0.7878849 0.8013397 :EIG00041: 0.8013397 0.8120705 0.8761733 0.8793674 0.8885567 :EIG00046: 0.8885567 0.8981729 0.8981729 0.8999239 0.9016329 :EIG00051: 0.9099927 0.9099927 0.9148357 0.9187122 0.9232798 :EIG00056: 0.9232798 0.9543694 0.9732004 0.9994427 1.0321318 :EIG00061: 1.0550376 1.0895000 1.1238171 1.1238171 1.1242761 :EIG00066: 1.1297654 1.1297654 1.2247175 1.2977777 1.2977777 :EIG00071: 1.3100629 1.3894854 1.4506693 1.4506693 1.4806187 :EIG00076: 1.5034969 1.5182092 1.5726031 1.6783814 1.6783814 :EIG00081: 1.7024458 1.7504832 1.7504832 1.9065164 1.9473584 :EIG00086: 1.9473584 1.9628505 1.9911650 1.9911650 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449873 2.00000000 :BAN00029: 29 0.402781 0.452473 2.00000000 :BAN00030: 30 0.425236 0.463598 2.00000000 :BAN00031: 31 0.451561 0.479962 2.00000000 :BAN00032: 32 0.466448 0.525279 2.00000000 :BAN00033: 33 0.492616 0.552416 2.00000000 :BAN00034: 34 0.495152 0.587470 1.99750656 :BAN00035: 35 0.523362 0.587470 1.99427089 :BAN00036: 36 0.532224 0.600398 1.77946848 :BAN00037: 37 0.551866 0.708770 0.12179967 :BAN00038: 38 0.553546 0.738246 0.10695440 :BAN00039: 39 0.629676 0.789192 0.00000000 :BAN00040: 40 0.630094 0.801340 0.00000000 :BAN00041: 41 0.792255 0.876129 0.00000000 :BAN00042: 42 0.812071 0.877455 0.00000000 :BAN00043: 43 0.856307 0.883506 0.00000000 Energy to separate low and high energystates: 0.16591 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08509 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1158 0.0246 2.0954 4.2790 0.0000 1.2581 1.3129 1.0683 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: 0.0968 -0.1869 6.0590 -3.2688 0.0898 -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: 0.2536 0.3995 0.3153 0.4116 6.0260 0.5064 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.486684 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6832 0.0996 0.0103 0.5624 1.1208 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6657 0.4115 0.0982 0.4999 0.0098 0.5118 :VZZ002: EFG INSIDE SPHERE 2 = -0.420456 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3115 0.3252 0.0162 0.3684 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.302945 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: 1.8918 5.0041 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3455 0.1565 0.3731 :VZZ004: EFG INSIDE SPHERE 4 = 0.971571 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378058898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212030401 Ry :2S 001: 2S -59.139221487 Ry :2PP001: 2P* -50.841238279 Ry :2P 001: 2P -49.923830389 Ry :3S 001: 3S -5.803252774 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.081 0.000 0.000 -400.081 :1S 002: 1S -152.083271435 Ry :2S 002: 2S -11.711850893 Ry :2PP002: 2P* -8.117274493 Ry :2P 002: 2P -8.049956242 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508611099 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.709 0.000 0.000 -794.709 :1S 004: 1S -2844.632716163 Ry :2S 004: 2S -451.616910573 Ry :2PP004: 2P* -425.831212037 Ry :2P 004: 2P -395.465861607 Ry :3S 004: 3S -95.621813965 Ry :3PP004: 3P* -84.755851399 Ry :3P 004: 3P -78.837369754 Ry :3DD004: 3D* -59.815521889 Ry :3D 004: 3D -58.549364437 Ry :4S 004: 4S -18.327930936 Ry :4PP004: 4P* -14.331140574 Ry :4P 004: 4P -13.073401276 Ry :4DD004: 4D* -6.525056788 Ry :4D 004: 4D -6.306953378 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173980 0.000000 14883.141802 14889.315782 :RTO002: 2 12.235380 0.000000 2355.956262 2368.191642 :RTO003: 3 15.205432 0.000000 304.047020 319.252452 :RTO004: 4 321.396384 0.000000 350518.776654 350840.173038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8693790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189644 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000671 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001109 :DIS : CHARGE DISTANCE ( 0.0014619 for atom 1 spin 1) 0.0005602 :BIG check (qbig,qrms,qtot) 0.487D-03 0.561D-03 0.560D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74079 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.975D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.273D+01 :INFO : Block 5 0.216D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 3.7847 Expected 0.9462 Next 0.1772 All 4.4629 :INFO : Bounds 0.528D-01 0.200D+00 0.564D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.950 RED 3.785 PRED 0.946 NEXT 0.177 :INFO : DMIXM and Projections 0.528D-01 0.177D+00 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.301D-03 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.855D-02 |PRATT|= 0.136D-02 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188758 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.308 0.000 0.000 43.308 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.237 0.000 0.000 128.237 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.308 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.237 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.308000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.237000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.45241 *10**21 V / m**2 V20 TOT/SRF= 1.25783 -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 -0.72621 0.00000 0.00000 -0.72621 0.00000 0.00000 0.00000 -0.72621 0.00000 0.00000 -0.72621 0.00000 0.00000 0.00000 1.45241 0.00000 0.00000 1.45241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51749 *10**21 V / m**2 V20 TOT/SRF= -0.44816 -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 0.25874 0.00000 0.00000 0.25874 0.00000 0.00000 0.00000 0.25874 0.00000 0.00000 0.25874 0.00000 0.00000 0.00000 -0.51749 0.00000 0.00000 -0.51749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.22773 *10**21 V / m**2 V20 TOT/SRF= 1.06325 -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 -0.61386 0.00000 0.00000 -0.61386 0.00000 0.00000 0.00000 -0.61386 0.00000 0.00000 -0.61386 0.00000 0.00000 0.00000 1.22773 0.00000 0.00000 1.22773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.99158 *10**21 V / m**2 V20 TOT/SRF= 0.85873 0.00481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49579 0.00000 0.00000 -0.49579 0.00000 0.00000 0.00000 -0.49579 0.00000 0.00000 -0.49579 0.00000 0.00000 0.00000 0.99158 0.00000 0.00000 0.99158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.641 0.000 0.000 443.641 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 920.999 0.000 0.000 920.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2843983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749649E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127241E-02 :DEN : DENSITY INTEGRALS = -15949.619426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22433 -0.39456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22433 -0.84268 v5,v5c,v5x -1.20913 -0.39456 -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 0.35850 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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167192 -3.3167192 -3.3116130 -3.3116130 -3.3019520 :EIG00006: -3.3008029 -1.6921608 -1.6747147 -0.7685907 -0.6610438 :EIG00011: -0.5038728 -0.5038728 -0.4790240 -0.4688409 -0.4688409 :EIG00016: -0.3802990 -0.2201237 -0.1127201 0.2688635 0.3090370 :EIG00021: 0.3139111 0.3300128 0.3300128 0.3447126 0.3447126 :EIG00026: 0.3575251 0.4025779 0.4071130 0.4071130 0.4515840 :EIG00031: 0.4515840 0.5192921 0.5522113 0.5823145 0.5870068 :EIG00036: 0.5870068 0.6068614 0.7365328 0.7878936 0.8013091 :EIG00041: 0.8013091 0.8120949 0.8760593 0.8794024 0.8885874 :EIG00046: 0.8885874 0.8982016 0.8982016 0.8999531 0.9016603 :EIG00051: 0.9100227 0.9100227 0.9148319 0.9187444 0.9233112 :EIG00056: 0.9233112 0.9543874 0.9732200 0.9994633 1.0321585 :EIG00061: 1.0550608 1.0894898 1.1238066 1.1238066 1.1242933 :EIG00066: 1.1297710 1.1297710 1.2247289 1.2977822 1.2977822 :EIG00071: 1.3100760 1.3894789 1.4506580 1.4506580 1.4805656 :EIG00076: 1.5034824 1.5182010 1.5726151 1.6783559 1.6783559 :EIG00081: 1.7024185 1.7504892 1.7504892 1.9065136 1.9473608 :EIG00086: 1.9473608 1.9628511 1.9911554 1.9911554 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383808 0.449823 2.00000000 :BAN00029: 29 0.402602 0.452473 2.00000000 :BAN00030: 30 0.425115 0.463607 2.00000000 :BAN00031: 31 0.451584 0.479829 2.00000000 :BAN00032: 32 0.466379 0.525264 2.00000000 :BAN00033: 33 0.492568 0.552211 2.00000000 :BAN00034: 34 0.495052 0.587402 1.99756631 :BAN00035: 35 0.523244 0.587402 1.99453774 :BAN00036: 36 0.532155 0.600391 1.77873601 :BAN00037: 37 0.551758 0.708729 0.12201326 :BAN00038: 38 0.553445 0.738229 0.10714669 :BAN00039: 39 0.629540 0.789175 0.00000000 :BAN00040: 40 0.629960 0.801309 0.00000000 :BAN00041: 41 0.792228 0.876161 0.00000000 :BAN00042: 42 0.812095 0.877480 0.00000000 :BAN00043: 43 0.856326 0.883529 0.00000000 Energy to separate low and high energystates: 0.16585 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08506 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871606 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1165 0.0246 2.0954 4.2790 0.0000 1.2576 1.3134 1.0689 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: 0.0968 -0.1869 6.0590 -3.2689 0.0898 -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: 0.2536 0.3995 0.3153 0.4116 6.0267 0.5063 0.0195 0.4418 :VZZ001: EFG INSIDE SPHERE 1 = 1.537615 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0996 0.0103 0.5623 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6655 0.4115 0.0982 0.4999 0.0098 0.5117 :VZZ002: EFG INSIDE SPHERE 2 = -0.417228 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303585 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3604 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.973119 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380594166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212116008 Ry :2S 001: 2S -59.139333068 Ry :2PP001: 2P* -50.841346652 Ry :2P 001: 2P -49.923939052 Ry :3S 001: 3S -5.803381608 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.140 0.000 0.000 -400.140 :1S 002: 1S -152.083184666 Ry :2S 002: 2S -11.711795007 Ry :2PP002: 2P* -8.117216180 Ry :2P 002: 2P -8.049898060 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508585366 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.969 0.000 0.000 -792.969 :1S 004: 1S -2844.632663121 Ry :2S 004: 2S -451.616857553 Ry :2PP004: 2P* -425.831158947 Ry :2P 004: 2P -395.465808540 Ry :3S 004: 3S -95.621763447 Ry :3PP004: 3P* -84.755800726 Ry :3P 004: 3P -78.837319313 Ry :3DD004: 3D* -59.815470902 Ry :3D 004: 3D -58.549313516 Ry :4S 004: 4S -18.327890030 Ry :4PP004: 4P* -14.331100187 Ry :4P 004: 4P -13.073361581 Ry :4DD004: 4D* -6.525018453 Ry :4D 004: 4D -6.306915269 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174116 0.000000 14883.141877 14889.315992 :RTO002: 2 12.234963 0.000000 2355.955908 2368.190871 :RTO003: 3 15.205426 0.000000 304.047020 319.252445 :RTO004: 4 321.395455 0.000000 350518.776171 350840.171626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189238 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188758 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000360 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0008198 for atom 1 spin 1) 0.0002894 :BIG check (qbig,qrms,qtot) 0.273D-03 0.304D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74044 DISTAN 0.770D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.209D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.5550 Expected 0.1772 Next 0.2761 All 0.5357 :INFO : Bounds 0.986D-01 0.200D+00 0.362D+00 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.555 PRED 0.177 NEXT 0.276 :INFO : DMIXM and Projections 0.986D-01 0.276D+00 :DIRP : |BROYD|= 0.883D-03 |PRATT|= 0.323D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.315D-02 |PRATT|= 0.136D-02 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188776 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527461 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.501 0.000 0.000 43.501 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.030 0.000 0.000 128.030 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.501 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.030 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.030000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51707E+00 :EFG001: EFG = 1.43956 *10**21 V / m**2 V20 TOT/SRF= 1.24670 -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 -0.71978 0.00000 0.00000 -0.71978 0.00000 0.00000 0.00000 -0.71978 0.00000 0.00000 -0.71978 0.00000 0.00000 0.00000 1.43956 0.00000 0.00000 1.43956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.51666 *10**21 V / m**2 V20 TOT/SRF= -0.44744 -0.04971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25833 0.00000 0.00000 0.25833 0.00000 0.00000 0.00000 0.25833 0.00000 0.00000 0.25833 0.00000 0.00000 0.00000 -0.51666 0.00000 0.00000 -0.51666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22708 *10**21 V / m**2 V20 TOT/SRF= 1.06268 -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 -0.61354 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 = 0.10358E+00 :EFG004: EFG = 0.99654 *10**21 V / m**2 V20 TOT/SRF= 0.86303 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49827 0.00000 0.00000 -0.49827 0.00000 0.00000 0.00000 -0.49827 0.00000 0.00000 -0.49827 0.00000 0.00000 0.00000 0.99654 0.00000 0.00000 0.99654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.042 0.000 0.000 444.042 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 920.425 0.000 0.000 920.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4626206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749666E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127253E-02 :DEN : DENSITY INTEGRALS = -15949.617254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22435 -0.84268 v5,v5c,v5x -1.20921 -0.39464 -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 0.35849 1.00366 -0.64516 v5,v5c,v5x 0.35849 1.00366 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167974 -3.3167974 -3.3116912 -3.3116912 -3.3019740 :EIG00006: -3.3008249 -1.6921547 -1.6747088 -0.7685811 -0.6610328 :EIG00011: -0.5038661 -0.5038661 -0.4790167 -0.4688346 -0.4688346 :EIG00016: -0.3802930 -0.2201441 -0.1127342 0.2688523 0.3090233 :EIG00021: 0.3139220 0.3300202 0.3300202 0.3446868 0.3446868 :EIG00026: 0.3575060 0.4025042 0.4070894 0.4070894 0.4515915 :EIG00031: 0.4515915 0.5192747 0.5521303 0.5823031 0.5869683 :EIG00036: 0.5869683 0.6067802 0.7365305 0.7878934 0.8012910 :EIG00041: 0.8012910 0.8121034 0.8760101 0.8794082 0.8885920 :EIG00046: 0.8885920 0.8982065 0.8982065 0.8999583 0.9016654 :EIG00051: 0.9100268 0.9100268 0.9148262 0.9187502 0.9233151 :EIG00056: 0.9233151 0.9543948 0.9732188 0.9994695 1.0321643 :EIG00061: 1.0550685 1.0894814 1.1238001 1.1238001 1.1243005 :EIG00066: 1.1297697 1.1297697 1.2247278 1.2977828 1.2977828 :EIG00071: 1.3100797 1.3894731 1.4506500 1.4506500 1.4805416 :EIG00076: 1.5034736 1.5181951 1.5726194 1.6783433 1.6783433 :EIG00081: 1.7023989 1.7504899 1.7504899 1.9065127 1.9473600 :EIG00086: 1.9473600 1.9628483 1.9911496 1.9911496 ******************************************************** :KPT : NUMBER 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 0.449796 2.00000000 :BAN00029: 29 0.402528 0.452471 2.00000000 :BAN00030: 30 0.425068 0.463610 2.00000000 :BAN00031: 31 0.451592 0.479770 2.00000000 :BAN00032: 32 0.466342 0.525246 2.00000000 :BAN00033: 33 0.492543 0.552130 2.00000000 :BAN00034: 34 0.495004 0.587364 1.99758737 :BAN00035: 35 0.523190 0.587364 1.99466708 :BAN00036: 36 0.532119 0.600382 1.77845950 :BAN00037: 37 0.551716 0.708709 0.12207363 :BAN00038: 38 0.553404 0.738222 0.10719738 :BAN00039: 39 0.629481 0.789165 0.00000000 :BAN00040: 40 0.629901 0.801291 0.00000000 :BAN00041: 41 0.792212 0.876167 0.00000000 :BAN00042: 42 0.812103 0.877484 0.00000000 :BAN00043: 43 0.856329 0.883532 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1169 0.0246 2.0954 4.2790 0.0000 1.2575 1.3136 1.0690 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: 0.0968 -0.1869 6.0591 -3.2690 0.0898 -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: 0.2536 0.3995 0.3153 0.4115 6.0270 0.5063 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.550365 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6654 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.416055 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 4.4929 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3684 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303752 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.974285 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381965385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212169742 Ry :2S 001: 2S -59.139393134 Ry :2PP001: 2P* -50.841406061 Ry :2P 001: 2P -49.923998522 Ry :3S 001: 3S -5.803441813 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.399 0.000 0.000 -400.399 :1S 002: 1S -152.083170738 Ry :2S 002: 2S -11.711788058 Ry :2PP002: 2P* -8.117208781 Ry :2P 002: 2P -8.049890688 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508572528 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.393 0.000 0.000 -792.393 :1S 004: 1S -2844.632662121 Ry :2S 004: 2S -451.616854861 Ry :2PP004: 2P* -425.831156550 Ry :2P 004: 2P -395.465806035 Ry :3S 004: 3S -95.621759290 Ry :3PP004: 3P* -84.755796633 Ry :3P 004: 3P -78.837315178 Ry :3DD004: 3D* -59.815466868 Ry :3D 004: 3D -58.549309463 Ry :4S 004: 4S -18.327886095 Ry :4PP004: 4P* -14.331096266 Ry :4P 004: 4P -13.073357681 Ry :4DD004: 4D* -6.525014505 Ry :4D 004: 4D -6.306911318 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174188 0.000000 14883.142040 14889.316228 :RTO002: 2 12.234862 0.000000 2355.955821 2368.190682 :RTO003: 3 15.205412 0.000000 304.047015 319.252427 :RTO004: 4 321.395442 0.000000 350518.776541 350840.171983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189004 :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= 12.7291438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188776 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000487 :DIS : CHARGE DISTANCE ( 0.0005409 for atom 1 spin 1) 0.0001818 :BIG check (qbig,qrms,qtot) 0.180D-03 0.197D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74010 DISTAN 0.563D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.271D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.6966 Expected 0.2761 Next 0.3198 All 0.6647 :INFO : Bounds 0.148D+00 0.200D+00 0.313D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.697 PRED 0.276 NEXT 0.320 :INFO : DMIXM and Projections 0.148D+00 0.320D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.352D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.359D-02 |PRATT|= 0.136D-02 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.643 0.000 0.000 43.643 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.032 0.000 0.000 128.032 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.643 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.032 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.643000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.032000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43690 *10**21 V / m**2 V20 TOT/SRF= 1.24439 -0.07514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71845 0.00000 0.00000 -0.71845 0.00000 0.00000 0.00000 -0.71845 0.00000 0.00000 -0.71845 0.00000 0.00000 0.00000 1.43690 0.00000 0.00000 1.43690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.51321 *10**21 V / m**2 V20 TOT/SRF= -0.44445 -0.04965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 0.25660 0.00000 0.00000 0.25660 0.00000 0.00000 0.00000 -0.51321 0.00000 0.00000 -0.51321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.22639 *10**21 V / m**2 V20 TOT/SRF= 1.06208 -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 -0.61319 0.00000 0.00000 -0.61319 0.00000 0.00000 0.00000 -0.61319 0.00000 0.00000 -0.61319 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 = 0.10357E+00 :EFG004: EFG = 1.00005 *10**21 V / m**2 V20 TOT/SRF= 0.86607 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50002 0.00000 0.00000 -0.50002 0.00000 0.00000 0.00000 -0.50002 0.00000 0.00000 -0.50002 0.00000 0.00000 0.00000 1.00005 0.00000 0.00000 1.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.341 0.000 0.000 444.341 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 919.666 0.000 0.000 919.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4625476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4625476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127298E-02 :DEN : DENSITY INTEGRALS = -15949.614437 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39470 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61834 0.22435 -0.84268 v5,v5c,v5x -1.20927 -0.39470 -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 0.35849 1.00363 -0.64515 v5,v5c,v5x 0.35849 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168426 -3.3168426 -3.3117365 -3.3117365 -3.3019939 :EIG00006: -3.3008448 -1.6921637 -1.6747179 -0.7685890 -0.6610415 :EIG00011: -0.5038752 -0.5038752 -0.4790210 -0.4688436 -0.4688436 :EIG00016: -0.3802983 -0.2201600 -0.1127445 0.2688361 0.3090103 :EIG00021: 0.3139146 0.3300126 0.3300126 0.3446733 0.3446733 :EIG00026: 0.3574881 0.4024614 0.4070749 0.4070749 0.4515820 :EIG00031: 0.4515820 0.5192708 0.5520831 0.5822978 0.5869446 :EIG00036: 0.5869446 0.6067347 0.7365233 0.7878898 0.8012793 :EIG00041: 0.8012793 0.8121064 0.8759793 0.8793980 0.8885813 :EIG00046: 0.8885813 0.8981984 0.8981984 0.8999497 0.9016588 :EIG00051: 0.9100175 0.9100175 0.9148185 0.9187416 0.9233038 :EIG00056: 0.9233038 0.9543890 0.9732085 0.9994639 1.0321652 :EIG00061: 1.0550622 1.0894719 1.1237914 1.1237914 1.1242980 :EIG00066: 1.1297634 1.1297634 1.2247179 1.2977785 1.2977785 :EIG00071: 1.3100785 1.3894661 1.4506370 1.4506370 1.4805307 :EIG00076: 1.5034724 1.5181869 1.5726132 1.6783332 1.6783332 :EIG00081: 1.7023827 1.7504811 1.7504811 1.9065151 1.9473530 :EIG00086: 1.9473530 1.9628443 1.9911448 1.9911448 ******************************************************** :KPT : NUMBER 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 0.449775 2.00000000 :BAN00029: 29 0.402485 0.452458 2.00000000 :BAN00030: 30 0.425037 0.463598 2.00000000 :BAN00031: 31 0.451582 0.479736 2.00000000 :BAN00032: 32 0.466322 0.525240 2.00000000 :BAN00033: 33 0.492525 0.552083 2.00000000 :BAN00034: 34 0.494975 0.587340 1.99759793 :BAN00035: 35 0.523158 0.587340 1.99475487 :BAN00036: 36 0.532096 0.600377 1.77831930 :BAN00037: 37 0.551694 0.708697 0.12210614 :BAN00038: 38 0.553383 0.738212 0.10722632 :BAN00039: 39 0.629445 0.789158 0.00000000 :BAN00040: 40 0.629865 0.801279 0.00000000 :BAN00041: 41 0.792200 0.876157 0.00000000 :BAN00042: 42 0.812106 0.877474 0.00000000 :BAN00043: 43 0.856324 0.883524 0.00000000 Energy to separate low and high energystates: 0.16580 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872142 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1170 0.0246 2.0954 4.2790 0.0000 1.2574 1.3136 1.0691 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: 0.0968 -0.1869 6.0591 -3.2690 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0272 0.5063 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.554780 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.415797 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3930 4.3114 0.3252 0.0162 0.3684 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303790 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 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3455 0.1565 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.974590 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383214325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212201588 Ry :2S 001: 2S -59.139435929 Ry :2PP001: 2P* -50.841447825 Ry :2P 001: 2P -49.924040379 Ry :3S 001: 3S -5.803479712 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.600 0.000 0.000 -400.600 :1S 002: 1S -152.083169723 Ry :2S 002: 2S -11.711793480 Ry :2PP002: 2P* -8.117213850 Ry :2P 002: 2P -8.049895773 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508577903 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.629 0.000 0.000 -791.629 :1S 004: 1S -2844.632664488 Ry :2S 004: 2S -451.616857139 Ry :2PP004: 2P* -425.831158757 Ry :2P 004: 2P -395.465808263 Ry :3S 004: 3S -95.621763664 Ry :3PP004: 3P* -84.755800891 Ry :3P 004: 3P -78.837319590 Ry :3DD004: 3D* -59.815470859 Ry :3D 004: 3D -58.549313503 Ry :4S 004: 4S -18.327895260 Ry :4PP004: 4P* -14.331105581 Ry :4P 004: 4P -13.073367228 Ry :4DD004: 4D* -6.525024320 Ry :4D 004: 4D -6.306921192 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174163 0.000000 14883.142394 14889.316557 :RTO002: 2 12.234852 0.000000 2355.955727 2368.190579 :RTO003: 3 15.205407 0.000000 304.047005 319.252412 :RTO004: 4 321.395582 0.000000 350518.776541 350840.172123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188991 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0003550 for atom 1 spin 1) 0.0001221 :BIG check (qbig,qrms,qtot) 0.118D-03 0.129D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73971 DISTAN 0.345D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.188D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.273D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.5812 Expected 0.3198 Next 0.4632 All 0.5523 :INFO : Bounds 0.269D+00 0.200D+00 0.216D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.581 PRED 0.320 NEXT 0.463 :INFO : DMIXM and Projections 0.200D+00 0.463D+00 :DIRP : |BROYD|= 0.796D-03 |PRATT|= 0.286D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.101D-02 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188814 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.741 0.000 0.000 43.741 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.037 0.000 0.000 128.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.741 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.037 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.037000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.43569 *10**21 V / m**2 V20 TOT/SRF= 1.24334 -0.07533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71784 0.00000 0.00000 -0.71784 0.00000 0.00000 0.00000 -0.71784 0.00000 0.00000 -0.71784 0.00000 0.00000 0.00000 1.43569 0.00000 0.00000 1.43569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50987 *10**21 V / m**2 V20 TOT/SRF= -0.44156 -0.04959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25494 0.00000 0.00000 0.25494 0.00000 0.00000 0.00000 0.25494 0.00000 0.00000 0.25494 0.00000 0.00000 0.00000 -0.50987 0.00000 0.00000 -0.50987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.22602 *10**21 V / m**2 V20 TOT/SRF= 1.06176 -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 -0.61301 0.00000 0.00000 -0.61301 0.00000 0.00000 0.00000 -0.61301 0.00000 0.00000 -0.61301 0.00000 0.00000 0.00000 1.22602 0.00000 0.00000 1.22602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.99917 *10**21 V / m**2 V20 TOT/SRF= 0.86531 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49958 0.00000 0.00000 -0.49958 0.00000 0.00000 0.00000 -0.49958 0.00000 0.00000 -0.49958 0.00000 0.00000 0.00000 0.99917 0.00000 0.00000 0.99917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.408 0.000 0.000 444.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.598 0.000 0.000 918.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4625423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4625423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127322E-02 :DEN : DENSITY INTEGRALS = -15949.613282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39474 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22435 -0.84268 v5,v5c,v5x -1.20931 -0.39474 -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 0.35848 1.00362 -0.64513 v5,v5c,v5x 0.35848 1.00362 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168926 -3.3168926 -3.3117866 -3.3117866 -3.3020272 :EIG00006: -3.3008781 -1.6921644 -1.6747188 -0.7685888 -0.6610402 :EIG00011: -0.5038765 -0.5038765 -0.4790199 -0.4688453 -0.4688453 :EIG00016: -0.3802970 -0.2201712 -0.1127536 0.2688244 0.3089947 :EIG00021: 0.3139150 0.3300128 0.3300128 0.3446567 0.3446567 :EIG00026: 0.3574743 0.4024197 0.4070613 0.4070613 0.4515816 :EIG00031: 0.4515816 0.5192552 0.5520349 0.5822828 0.5869162 :EIG00036: 0.5869162 0.6066867 0.7365159 0.7878846 0.8012627 :EIG00041: 0.8012627 0.8121109 0.8759492 0.8794008 0.8885828 :EIG00046: 0.8885828 0.8982002 0.8982002 0.8999514 0.9016603 :EIG00051: 0.9100193 0.9100193 0.9148125 0.9187437 0.9233055 :EIG00056: 0.9233055 0.9543869 0.9732082 0.9994633 1.0321708 :EIG00061: 1.0550618 1.0894655 1.1237858 1.1237858 1.1242959 :EIG00066: 1.1297624 1.1297624 1.2247118 1.2977760 1.2977760 :EIG00071: 1.3100794 1.3894611 1.4506280 1.4506280 1.4805190 :EIG00076: 1.5034710 1.5181776 1.5726093 1.6783240 1.6783240 :EIG00081: 1.7023709 1.7504763 1.7504763 1.9065152 1.9473476 :EIG00086: 1.9473476 1.9628419 1.9911402 1.9911402 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383784 0.449757 2.00000000 :BAN00029: 29 0.402443 0.452452 2.00000000 :BAN00030: 30 0.425010 0.463595 2.00000000 :BAN00031: 31 0.451582 0.479700 2.00000000 :BAN00032: 32 0.466295 0.525224 2.00000000 :BAN00033: 33 0.492504 0.552035 2.00000000 :BAN00034: 34 0.494942 0.587313 1.99760640 :BAN00035: 35 0.523122 0.587313 1.99481309 :BAN00036: 36 0.532067 0.600364 1.77821044 :BAN00037: 37 0.551670 0.708681 0.12211731 :BAN00038: 38 0.553357 0.738202 0.10723355 :BAN00039: 39 0.629406 0.789147 0.00000000 :BAN00040: 40 0.629826 0.801263 0.00000000 :BAN00041: 41 0.792185 0.876160 0.00000000 :BAN00042: 42 0.812111 0.877474 0.00000000 :BAN00043: 43 0.856323 0.883524 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1173 0.0246 2.0953 4.2790 0.0000 1.2573 1.3137 1.0692 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0274 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.556997 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3371 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.415659 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303883 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.974302 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384357601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212251355 Ry :2S 001: 2S -59.139495731 Ry :2PP001: 2P* -50.841506796 Ry :2P 001: 2P -49.924099419 Ry :3S 001: 3S -5.803525980 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.631 0.000 0.000 -400.631 :1S 002: 1S -152.083162776 Ry :2S 002: 2S -11.711795900 Ry :2PP002: 2P* -8.117215595 Ry :2P 002: 2P -8.049897549 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508572666 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 -2844.632640886 Ry :2S 004: 2S -451.616835715 Ry :2PP004: 2P* -425.831136829 Ry :2P 004: 2P -395.465786512 Ry :3S 004: 3S -95.621747494 Ry :3PP004: 3P* -84.755784444 Ry :3P 004: 3P -78.837303462 Ry :3DD004: 3D* -59.815453916 Ry :3D 004: 3D -58.549296664 Ry :4S 004: 4S -18.327887771 Ry :4PP004: 4P* -14.331098430 Ry :4P 004: 4P -13.073360568 Ry :4DD004: 4D* -6.525018525 Ry :4D 004: 4D -6.306915551 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174140 0.000000 14883.142888 14889.317028 :RTO002: 2 12.234839 0.000000 2355.955610 2368.190449 :RTO003: 3 15.205392 0.000000 304.046998 319.252390 :RTO004: 4 321.395330 0.000000 350518.775808 350840.171138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188814 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000062 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000382 :DIS : CHARGE DISTANCE ( 0.0001350 for atom 1 spin 1) 0.0000500 :BIG check (qbig,qrms,qtot) 0.450D-04 0.502D-04 0.500D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73957 DISTAN 0.247D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.570D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.274D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.5493 Expected 0.4632 Next 0.3722 All 0.3466 :INFO : Bounds 0.400D+00 0.200D+00 0.269D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.514 RED 0.549 PRED 0.463 NEXT 0.372 :INFO : DMIXM and Projections 0.200D+00 0.372D+00 :DIRP : |BROYD|= 0.789D-03 |PRATT|= 0.187D-03 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.348D-03 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022517 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.777 0.000 0.000 43.777 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.927 0.000 0.000 127.927 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.777 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.927 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.777000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.927000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.44313 *10**21 V / m**2 V20 TOT/SRF= 1.24979 -0.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72157 0.00000 0.00000 -0.72157 0.00000 0.00000 0.00000 -0.72157 0.00000 0.00000 -0.72157 0.00000 0.00000 0.00000 1.44313 0.00000 0.00000 1.44313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50718 *10**21 V / m**2 V20 TOT/SRF= -0.43923 -0.04956 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25359 0.00000 0.00000 0.25359 0.00000 0.00000 0.00000 0.25359 0.00000 0.00000 0.25359 0.00000 0.00000 0.00000 -0.50718 0.00000 0.00000 -0.50718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22687 *10**21 V / m**2 V20 TOT/SRF= 1.06250 -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 -0.61343 0.00000 0.00000 -0.61343 0.00000 0.00000 0.00000 -0.61343 0.00000 0.00000 -0.61343 0.00000 0.00000 0.00000 1.22687 0.00000 0.00000 1.22687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98497 *10**21 V / m**2 V20 TOT/SRF= 0.85301 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49248 0.00000 0.00000 -0.49248 0.00000 0.00000 0.00000 -0.49248 0.00000 0.00000 -0.49248 0.00000 0.00000 0.00000 0.98497 0.00000 0.00000 0.98497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.893 0.000 0.000 443.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.062 0.000 0.000 918.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749583E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127304E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127304E-02 :DEN : DENSITY INTEGRALS = -15949.616656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39470 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84268 v5,v5c,v5x -1.20927 -0.39470 -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 0.35849 1.00362 -0.64514 v5,v5c,v5x 0.35849 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168739 -3.3168739 -3.3117679 -3.3117679 -3.3020358 :EIG00006: -3.3008867 -1.6921585 -1.6747131 -0.7685869 -0.6610368 :EIG00011: -0.5038724 -0.5038724 -0.4790175 -0.4688415 -0.4688415 :EIG00016: -0.3802928 -0.2201598 -0.1127498 0.2688286 0.3089916 :EIG00021: 0.3139152 0.3300161 0.3300161 0.3446626 0.3446626 :EIG00026: 0.3574819 0.4024456 0.4070706 0.4070706 0.4515861 :EIG00031: 0.4515861 0.5192503 0.5520587 0.5822739 0.5869236 :EIG00036: 0.5869236 0.6067099 0.7365109 0.7878810 0.8012612 :EIG00041: 0.8012612 0.8121099 0.8759645 0.8794154 0.8885962 :EIG00046: 0.8885962 0.8982103 0.8982103 0.8999620 0.9016680 :EIG00051: 0.9100321 0.9100321 0.9148139 0.9187546 0.9233207 :EIG00056: 0.9233207 0.9543850 0.9732221 0.9994645 1.0321767 :EIG00061: 1.0550634 1.0894711 1.1237893 1.1237893 1.1242892 :EIG00066: 1.1297682 1.1297682 1.2247131 1.2977752 1.2977752 :EIG00071: 1.3100796 1.3894639 1.4506309 1.4506309 1.4805270 :EIG00076: 1.5034750 1.5181735 1.5726052 1.6783272 1.6783272 :EIG00081: 1.7023816 1.7504769 1.7504769 1.9065130 1.9473456 :EIG00086: 1.9473456 1.9628432 1.9911403 1.9911403 ******************************************************** :KPT : NUMBER 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 0.449767 2.00000000 :BAN00029: 29 0.402469 0.452457 2.00000000 :BAN00030: 30 0.425026 0.463600 2.00000000 :BAN00031: 31 0.451586 0.479717 2.00000000 :BAN00032: 32 0.466301 0.525219 2.00000000 :BAN00033: 33 0.492503 0.552059 2.00000000 :BAN00034: 34 0.494952 0.587320 1.99759770 :BAN00035: 35 0.523134 0.587320 1.99474439 :BAN00036: 36 0.532071 0.600355 1.77838618 :BAN00037: 37 0.551679 0.708680 0.12207551 :BAN00038: 38 0.553366 0.738199 0.10719623 :BAN00039: 39 0.629420 0.789145 0.00000000 :BAN00040: 40 0.629840 0.801261 0.00000000 :BAN00041: 41 0.792184 0.876173 0.00000000 :BAN00042: 42 0.812110 0.877484 0.00000000 :BAN00043: 43 0.856328 0.883532 0.00000000 Energy to separate low and high energystates: 0.16580 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1172 0.0246 2.0953 4.2790 0.0000 1.2574 1.3136 1.0691 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0274 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.550283 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.416575 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303928 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3604 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.972351 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383916231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212240612 Ry :2S 001: 2S -59.139493815 Ry :2PP001: 2P* -50.841503894 Ry :2P 001: 2P -49.924096596 Ry :3S 001: 3S -5.803517529 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.278 0.000 0.000 -400.278 :1S 002: 1S -152.083158585 Ry :2S 002: 2S -11.711799756 Ry :2PP002: 2P* -8.117218612 Ry :2P 002: 2P -8.049900597 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508570061 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.386 0.000 0.000 -790.386 :1S 004: 1S -2844.632594685 Ry :2S 004: 2S -451.616794784 Ry :2PP004: 2P* -425.831094880 Ry :2P 004: 2P -395.465744928 Ry :3S 004: 3S -95.621714281 Ry :3PP004: 3P* -84.755750840 Ry :3P 004: 3P -78.837270264 Ry :3DD004: 3D* -59.815419732 Ry :3D 004: 3D -58.549262620 Ry :4S 004: 4S -18.327864233 Ry :4PP004: 4P* -14.331075332 Ry :4P 004: 4P -13.073338079 Ry :4DD004: 4D* -6.524997383 Ry :4D 004: 4D -6.306894626 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174075 0.000000 14883.143079 14889.317154 :RTO002: 2 12.234900 0.000000 2355.955523 2368.190423 :RTO003: 3 15.205393 0.000000 304.047002 319.252395 :RTO004: 4 321.394645 0.000000 350518.774466 350840.169111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022517 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000034 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000994 for atom 1 spin 1) 0.0000391 :BIG check (qbig,qrms,qtot) 0.331D-04 0.390D-04 0.391D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74015 DISTAN 0.161D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.866D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.281D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.1693 Expected 0.3722 Next 0.1374 All 1.3325 :INFO : Bounds 0.150D+00 0.200D+00 0.728D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.468 RED 1.169 PRED 0.372 NEXT 0.137 :INFO : DMIXM and Projections 0.150D+00 0.137D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.903D-04 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.403D-03 |PRATT|= 0.347D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.615 0.000 0.000 43.615 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 43.615 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 43.615000000 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 -------- --------- :ITE349:349. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.44213 *10**21 V / m**2 V20 TOT/SRF= 1.24892 -0.07526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72106 0.00000 0.00000 -0.72106 0.00000 0.00000 0.00000 -0.72106 0.00000 0.00000 -0.72106 0.00000 0.00000 0.00000 1.44213 0.00000 0.00000 1.44213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50603 *10**21 V / m**2 V20 TOT/SRF= -0.43824 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25302 0.00000 0.00000 0.25302 0.00000 0.00000 0.00000 0.25302 0.00000 0.00000 0.25302 0.00000 0.00000 0.00000 -0.50603 0.00000 0.00000 -0.50603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22703 *10**21 V / m**2 V20 TOT/SRF= 1.06264 -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 -0.61351 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 1.22703 0.00000 0.00000 1.22703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.98102 *10**21 V / m**2 V20 TOT/SRF= 0.84959 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49051 0.00000 0.00000 -0.49051 0.00000 0.00000 0.00000 -0.49051 0.00000 0.00000 -0.49051 0.00000 0.00000 0.00000 0.98102 0.00000 0.00000 0.98102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.966 0.000 0.000 443.966 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 918.229 0.000 0.000 918.229 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841125E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127321E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127321E-02 :DEN : DENSITY INTEGRALS = -15949.616550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39471 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84268 v5,v5c,v5x -1.20928 -0.39471 -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 0.35849 1.00362 -0.64513 v5,v5c,v5x 0.35849 1.00362 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168755 -3.3168755 -3.3117695 -3.3117695 -3.3020314 :EIG00006: -3.3008824 -1.6921592 -1.6747138 -0.7685879 -0.6610381 :EIG00011: -0.5038729 -0.5038729 -0.4790181 -0.4688420 -0.4688420 :EIG00016: -0.3802939 -0.2201629 -0.1127522 0.2688265 0.3089906 :EIG00021: 0.3139142 0.3300151 0.3300151 0.3446622 0.3446622 :EIG00026: 0.3574795 0.4024422 0.4070691 0.4070691 0.4515850 :EIG00031: 0.4515850 0.5192527 0.5520554 0.5822755 0.5869236 :EIG00036: 0.5869236 0.6067071 0.7365095 0.7878813 0.8012615 :EIG00041: 0.8012615 0.8121099 0.8759615 0.8794143 0.8885952 :EIG00046: 0.8885952 0.8982092 0.8982092 0.8999610 0.9016670 :EIG00051: 0.9100309 0.9100309 0.9148119 0.9187535 0.9233196 :EIG00056: 0.9233196 0.9543849 0.9732209 0.9994640 1.0321763 :EIG00061: 1.0550633 1.0894698 1.1237878 1.1237878 1.1242887 :EIG00066: 1.1297667 1.1297667 1.2247121 1.2977743 1.2977743 :EIG00071: 1.3100791 1.3894627 1.4506289 1.4506289 1.4805257 :EIG00076: 1.5034739 1.5181721 1.5726039 1.6783254 1.6783254 :EIG00081: 1.7023787 1.7504759 1.7504759 1.9065128 1.9473446 :EIG00086: 1.9473446 1.9628416 1.9911383 1.9911383 ******************************************************** :KPT : NUMBER 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 0.449765 2.00000000 :BAN00029: 29 0.402466 0.452456 2.00000000 :BAN00030: 30 0.425024 0.463598 2.00000000 :BAN00031: 31 0.451585 0.479715 2.00000000 :BAN00032: 32 0.466301 0.525222 2.00000000 :BAN00033: 33 0.492503 0.552055 2.00000000 :BAN00034: 34 0.494952 0.587320 1.99759849 :BAN00035: 35 0.523134 0.587320 1.99475014 :BAN00036: 36 0.532071 0.600356 1.77836267 :BAN00037: 37 0.551678 0.708680 0.12208378 :BAN00038: 38 0.553365 0.738197 0.10720491 :BAN00039: 39 0.629418 0.789145 0.00000000 :BAN00040: 40 0.629839 0.801262 0.00000000 :BAN00041: 41 0.792184 0.876172 0.00000000 :BAN00042: 42 0.812110 0.877483 0.00000000 :BAN00043: 43 0.856328 0.883532 0.00000000 Energy to separate low and high energystates: 0.16580 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1172 0.0246 2.0953 4.2790 0.0000 1.2574 1.3136 1.0691 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0273 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.551880 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.416583 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303933 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446225 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3604 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.972271 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383975058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212224838 Ry :2S 001: 2S -59.139484409 Ry :2PP001: 2P* -50.841493589 Ry :2P 001: 2P -49.924086372 Ry :3S 001: 3S -5.803516928 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.343 0.000 0.000 -400.343 :1S 002: 1S -152.083157686 Ry :2S 002: 2S -11.711801564 Ry :2PP002: 2P* -8.117220167 Ry :2P 002: 2P -8.049902161 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508572726 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.574 0.000 0.000 -790.574 :1S 004: 1S -2844.632598668 Ry :2S 004: 2S -451.616798452 Ry :2PP004: 2P* -425.831098628 Ry :2P 004: 2P -395.465748649 Ry :3S 004: 3S -95.621717091 Ry :3PP004: 3P* -84.755753693 Ry :3P 004: 3P -78.837273069 Ry :3DD004: 3D* -59.815422668 Ry :3D 004: 3D -58.549265539 Ry :4S 004: 4S -18.327865940 Ry :4PP004: 4P* -14.331077002 Ry :4P 004: 4P -13.073339694 Ry :4DD004: 4D* -6.524998905 Ry :4D 004: 4D -6.306896131 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174080 0.000000 14883.142973 14889.317052 :RTO002: 2 12.234905 0.000000 2355.955486 2368.190391 :RTO003: 3 15.205400 0.000000 304.047003 319.252403 :RTO004: 4 321.394675 0.000000 350518.774814 350840.169489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188869 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0001047 for atom 1 spin 1) 0.0000412 :BIG check (qbig,qrms,qtot) 0.349D-04 0.413D-04 0.412D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74023 DISTAN 0.133D-03 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.777D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.286D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.8621 Expected 0.1374 Next 0.0844 All 0.8922 :INFO : Bounds 0.168D+00 0.200D+00 0.118D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 0.862 PRED 0.137 NEXT 0.084 :INFO : DMIXM and Projections 0.168D+00 0.844D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.828D-04 ANGLE= 39.8 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.347D-03 ANGLE= 36.1 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527561 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.623 0.000 0.000 43.623 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 43.623 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 43.623000000 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 -------- --------- :ITE350:350. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51707E+00 :EFG001: EFG = 1.44048 *10**21 V / m**2 V20 TOT/SRF= 1.24749 -0.07530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72024 0.00000 0.00000 -0.72024 0.00000 0.00000 0.00000 -0.72024 0.00000 0.00000 -0.72024 0.00000 0.00000 0.00000 1.44048 0.00000 0.00000 1.44048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50537 *10**21 V / m**2 V20 TOT/SRF= -0.43766 -0.04954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25268 0.00000 0.00000 0.25268 0.00000 0.00000 0.00000 0.25268 0.00000 0.00000 0.25268 0.00000 0.00000 0.00000 -0.50537 0.00000 0.00000 -0.50537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22706 *10**21 V / m**2 V20 TOT/SRF= 1.06267 -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 -0.61353 0.00000 0.00000 -0.61353 0.00000 0.00000 0.00000 -0.61353 0.00000 0.00000 -0.61353 0.00000 0.00000 0.00000 1.22706 0.00000 0.00000 1.22706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.97891 *10**21 V / m**2 V20 TOT/SRF= 0.84776 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48945 0.00000 0.00000 -0.48945 0.00000 0.00000 0.00000 -0.48945 0.00000 0.00000 -0.48945 0.00000 0.00000 0.00000 0.97891 0.00000 0.00000 0.97891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.103 0.000 0.000 444.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.445 0.000 0.000 918.445 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127343E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127343E-02 :DEN : DENSITY INTEGRALS = -15949.615900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84268 v5,v5c,v5x -1.20929 -0.39472 -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 0.35848 1.00362 -0.64513 v5,v5c,v5x 0.35848 1.00362 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168830 -3.3168830 -3.3117770 -3.3117770 -3.3020309 :EIG00006: -3.3008818 -1.6921604 -1.6747150 -0.7685884 -0.6610388 :EIG00011: -0.5038736 -0.5038736 -0.4790189 -0.4688427 -0.4688427 :EIG00016: -0.3802951 -0.2201672 -0.1127547 0.2688241 0.3089893 :EIG00021: 0.3139141 0.3300145 0.3300145 0.3446596 0.3446596 :EIG00026: 0.3574760 0.4024333 0.4070657 0.4070657 0.4515842 :EIG00031: 0.4515842 0.5192528 0.5520462 0.5822761 0.5869200 :EIG00036: 0.5869200 0.6066983 0.7365089 0.7878814 0.8012606 :EIG00041: 0.8012606 0.8121101 0.8759549 0.8794118 0.8885929 :EIG00046: 0.8885929 0.8982070 0.8982070 0.8999590 0.9016652 :EIG00051: 0.9100284 0.9100284 0.9148097 0.9187514 0.9233169 :EIG00056: 0.9233169 0.9543853 0.9732180 0.9994637 1.0321753 :EIG00061: 1.0550632 1.0894678 1.1237861 1.1237861 1.1242895 :EIG00066: 1.1297648 1.1297648 1.2247109 1.2977737 1.2977737 :EIG00071: 1.3100789 1.3894612 1.4506267 1.4506267 1.4805228 :EIG00076: 1.5034725 1.5181712 1.5726034 1.6783229 1.6783229 :EIG00081: 1.7023742 1.7504752 1.7504752 1.9065128 1.9473440 :EIG00086: 1.9473440 1.9628399 1.9911364 1.9911364 ******************************************************** :KPT : NUMBER 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 0.449760 2.00000000 :BAN00029: 29 0.402457 0.452454 2.00000000 :BAN00030: 30 0.425018 0.463597 2.00000000 :BAN00031: 31 0.451584 0.479709 2.00000000 :BAN00032: 32 0.466298 0.525222 2.00000000 :BAN00033: 33 0.492501 0.552046 2.00000000 :BAN00034: 34 0.494947 0.587316 1.99760090 :BAN00035: 35 0.523128 0.587316 1.99476873 :BAN00036: 36 0.532069 0.600357 1.77831960 :BAN00037: 37 0.551673 0.708678 0.12209527 :BAN00038: 38 0.553360 0.738196 0.10721549 :BAN00039: 39 0.629412 0.789145 0.00000000 :BAN00040: 40 0.629833 0.801261 0.00000000 :BAN00041: 41 0.792183 0.876170 0.00000000 :BAN00042: 42 0.812110 0.877481 0.00000000 :BAN00043: 43 0.856326 0.883530 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1172 0.0246 2.0953 4.2790 0.0000 1.2574 1.3137 1.0692 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0274 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.553784 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6829 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.416437 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303934 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446225 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.972449 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384160843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212218953 Ry :2S 001: 2S -59.139482776 Ry :2PP001: 2P* -50.841491353 Ry :2P 001: 2P -49.924084190 Ry :3S 001: 3S -5.803521656 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.451 0.000 0.000 -400.451 :1S 002: 1S -152.083155526 Ry :2S 002: 2S -11.711801274 Ry :2PP002: 2P* -8.117219719 Ry :2P 002: 2P -8.049901720 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508573732 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.781 0.000 0.000 -790.781 :1S 004: 1S -2844.632606945 Ry :2S 004: 2S -451.616805973 Ry :2PP004: 2P* -425.831106312 Ry :2P 004: 2P -395.465756275 Ry :3S 004: 3S -95.621723155 Ry :3PP004: 3P* -84.755759830 Ry :3P 004: 3P -78.837279127 Ry :3DD004: 3D* -59.815428931 Ry :3D 004: 3D -58.549271775 Ry :4S 004: 4S -18.327870080 Ry :4PP004: 4P* -14.331081063 Ry :4P 004: 4P -13.073343642 Ry :4DD004: 4D* -6.525002627 Ry :4D 004: 4D -6.306899814 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174094 0.000000 14883.142903 14889.316997 :RTO002: 2 12.234895 0.000000 2355.955459 2368.190354 :RTO003: 3 15.205402 0.000000 304.047003 319.252405 :RTO004: 4 321.394782 0.000000 350518.775236 350840.170018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707857 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000840 for atom 1 spin 1) 0.0000331 :BIG check (qbig,qrms,qtot) 0.280D-04 0.331D-04 0.331D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74025 DISTAN 0.965D-04 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.581D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.284D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.7378 Expected 0.0844 Next 0.0871 All 0.7474 :INFO : Bounds 0.225D+00 0.200D+00 0.115D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.410 RED 0.738 PRED 0.084 NEXT 0.087 :INFO : DMIXM and Projections 0.200D+00 0.871D-01 :DIRP : |BROYD|= 0.656D-04 |PRATT|= 0.710D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.308D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022571 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.652 0.000 0.000 43.652 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 43.652 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 43.652000000 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 -------- --------- :ITE351:351. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51707E+00 :EFG001: EFG = 1.43948 *10**21 V / m**2 V20 TOT/SRF= 1.24663 -0.07532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71974 0.00000 0.00000 -0.71974 0.00000 0.00000 0.00000 -0.71974 0.00000 0.00000 -0.71974 0.00000 0.00000 0.00000 1.43948 0.00000 0.00000 1.43948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50535 *10**21 V / m**2 V20 TOT/SRF= -0.43764 -0.04954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25267 0.00000 0.00000 0.25267 0.00000 0.00000 0.00000 0.25267 0.00000 0.00000 0.25267 0.00000 0.00000 0.00000 -0.50535 0.00000 0.00000 -0.50535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22704 *10**21 V / m**2 V20 TOT/SRF= 1.06265 -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 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 1.22704 0.00000 0.00000 1.22704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.97841 *10**21 V / m**2 V20 TOT/SRF= 0.84733 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48920 0.00000 0.00000 -0.48920 0.00000 0.00000 0.00000 -0.48920 0.00000 0.00000 -0.48920 0.00000 0.00000 0.00000 0.97841 0.00000 0.00000 0.97841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.146 0.000 0.000 444.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.545 0.000 0.000 918.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127352E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127352E-02 :DEN : DENSITY INTEGRALS = -15949.615659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39473 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84268 v5,v5c,v5x -1.20930 -0.39473 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3168869 -3.3168869 -3.3117809 -3.3117809 -3.3020305 :EIG00006: -3.3008815 -1.6921612 -1.6747158 -0.7685887 -0.6610390 :EIG00011: -0.5038742 -0.5038742 -0.4790194 -0.4688433 -0.4688433 :EIG00016: -0.3802955 -0.2201681 -0.1127547 0.2688233 0.3089893 :EIG00021: 0.3139140 0.3300142 0.3300142 0.3446589 0.3446589 :EIG00026: 0.3574747 0.4024293 0.4070649 0.4070649 0.4515838 :EIG00031: 0.4515838 0.5192531 0.5520419 0.5822767 0.5869187 :EIG00036: 0.5869187 0.6066941 0.7365090 0.7878815 0.8012605 :EIG00041: 0.8012605 0.8121102 0.8759522 0.8794106 0.8885918 :EIG00046: 0.8885918 0.8982061 0.8982061 0.8999580 0.9016646 :EIG00051: 0.9100273 0.9100273 0.9148091 0.9187506 0.9233158 :EIG00056: 0.9233158 0.9543853 0.9732169 0.9994636 1.0321751 :EIG00061: 1.0550630 1.0894671 1.1237858 1.1237858 1.1242901 :EIG00066: 1.1297642 1.1297642 1.2247107 1.2977737 1.2977737 :EIG00071: 1.3100789 1.3894610 1.4506262 1.4506262 1.4805220 :EIG00076: 1.5034725 1.5181715 1.5726033 1.6783222 1.6783222 :EIG00081: 1.7023731 1.7504750 1.7504750 1.9065130 1.9473441 :EIG00086: 1.9473441 1.9628395 1.9911361 1.9911361 ******************************************************** :KPT : NUMBER 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 0.449759 2.00000000 :BAN00029: 29 0.402453 0.452453 2.00000000 :BAN00030: 30 0.425016 0.463596 2.00000000 :BAN00031: 31 0.451584 0.479706 2.00000000 :BAN00032: 32 0.466296 0.525222 2.00000000 :BAN00033: 33 0.492501 0.552042 2.00000000 :BAN00034: 34 0.494945 0.587315 1.99760208 :BAN00035: 35 0.523126 0.587315 1.99477717 :BAN00036: 36 0.532067 0.600357 1.77829891 :BAN00037: 37 0.551671 0.708678 0.12210112 :BAN00038: 38 0.553359 0.738196 0.10722072 :BAN00039: 39 0.629410 0.789145 0.00000000 :BAN00040: 40 0.629830 0.801261 0.00000000 :BAN00041: 41 0.792183 0.876169 0.00000000 :BAN00042: 42 0.812110 0.877480 0.00000000 :BAN00043: 43 0.856326 0.883529 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08501 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1172 0.0246 2.0953 4.2790 0.0000 1.2574 1.3137 1.0692 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0274 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.554792 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.416335 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3931 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303939 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446226 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.972546 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384236864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212219680 Ry :2S 001: 2S -59.139484162 Ry :2PP001: 2P* -50.841492643 Ry :2P 001: 2P -49.924085489 Ry :3S 001: 3S -5.803524134 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.484 0.000 0.000 -400.484 :1S 002: 1S -152.083152902 Ry :2S 002: 2S -11.711799069 Ry :2PP002: 2P* -8.117217483 Ry :2P 002: 2P -8.049899487 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508573765 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.872 0.000 0.000 -790.872 :1S 004: 1S -2844.632609480 Ry :2S 004: 2S -451.616808357 Ry :2PP004: 2P* -425.831108729 Ry :2P 004: 2P -395.465758680 Ry :3S 004: 3S -95.621725233 Ry :3PP004: 3P* -84.755761925 Ry :3P 004: 3P -78.837281205 Ry :3DD004: 3D* -59.815431052 Ry :3D 004: 3D -58.549273890 Ry :4S 004: 4S -18.327871689 Ry :4PP004: 4P* -14.331082649 Ry :4P 004: 4P -13.073345197 Ry :4DD004: 4D* -6.525004115 Ry :4D 004: 4D -6.306901292 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174098 0.000000 14883.142893 14889.316991 :RTO002: 2 12.234883 0.000000 2355.955451 2368.190334 :RTO003: 3 15.205401 0.000000 304.047003 319.252404 :RTO004: 4 321.394820 0.000000 350518.775316 350840.170136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188868 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022571 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000697 for atom 1 spin 1) 0.0000275 :BIG check (qbig,qrms,qtot) 0.232D-04 0.272D-04 0.275D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74026 DISTAN 0.753D-04 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.471D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.316D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.7956 Expected 0.0871 Next 0.1047 All 0.8084 :INFO : Bounds 0.247D+00 0.200D+00 0.955D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.510 RED 0.796 PRED 0.087 NEXT 0.105 :INFO : DMIXM and Projections 0.200D+00 0.105D+00 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.571D-04 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.870D-03 |PRATT|= 0.249D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.662 0.000 0.000 43.662 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 43.662 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 43.662000000 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 -------- --------- :ITE352:352. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43577 *10**21 V / m**2 V20 TOT/SRF= 1.24341 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71788 0.00000 0.00000 -0.71788 0.00000 0.00000 0.00000 -0.71788 0.00000 0.00000 -0.71788 0.00000 0.00000 0.00000 1.43577 0.00000 0.00000 1.43577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50548 *10**21 V / m**2 V20 TOT/SRF= -0.43776 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25274 0.00000 0.00000 0.25274 0.00000 0.00000 0.00000 0.25274 0.00000 0.00000 0.25274 0.00000 0.00000 0.00000 -0.50548 0.00000 0.00000 -0.50548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22691 *10**21 V / m**2 V20 TOT/SRF= 1.06254 -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 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 1.22691 0.00000 0.00000 1.22691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97787 *10**21 V / m**2 V20 TOT/SRF= 0.84686 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48894 0.00000 0.00000 -0.48894 0.00000 0.00000 0.00000 -0.48894 0.00000 0.00000 -0.48894 0.00000 0.00000 0.00000 0.97787 0.00000 0.00000 0.97787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.235 0.000 0.000 444.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.605 0.000 0.000 918.605 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840178E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749575E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749575E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127366E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127366E-02 :DEN : DENSITY INTEGRALS = -15949.615322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39475 -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 0.35848 1.00361 -0.64512 v5,v5c,v5x 0.35848 1.00361 -0.64512 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169066 -3.3169066 -3.3118007 -3.3118007 -3.3020340 :EIG00006: -3.3008849 -1.6921599 -1.6747145 -0.7685862 -0.6610361 :EIG00011: -0.5038728 -0.5038728 -0.4790179 -0.4688419 -0.4688419 :EIG00016: -0.3802941 -0.2201718 -0.1127564 0.2688210 0.3089873 :EIG00021: 0.3139169 0.3300163 0.3300163 0.3446539 0.3446539 :EIG00026: 0.3574703 0.4024108 0.4070604 0.4070604 0.4515859 :EIG00031: 0.4515859 0.5192506 0.5520213 0.5822755 0.5869102 :EIG00036: 0.5869102 0.6066737 0.7365092 0.7878820 0.8012574 :EIG00041: 0.8012574 0.8121128 0.8759401 0.8794121 0.8885931 :EIG00046: 0.8885931 0.8982074 0.8982074 0.8999595 0.9016662 :EIG00051: 0.9100284 0.9100284 0.9148080 0.9187522 0.9233169 :EIG00056: 0.9233169 0.9543871 0.9732170 0.9994654 1.0321772 :EIG00061: 1.0550649 1.0894656 1.1237848 1.1237848 1.1242926 :EIG00066: 1.1297642 1.1297642 1.2247110 1.2977743 1.2977743 :EIG00071: 1.3100805 1.3894603 1.4506251 1.4506251 1.4805170 :EIG00076: 1.5034716 1.5181712 1.5726043 1.6783196 1.6783196 :EIG00081: 1.7023691 1.7504758 1.7504758 1.9065135 1.9473447 :EIG00086: 1.9473447 1.9628389 1.9911351 1.9911351 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383786 0.449753 2.00000000 :BAN00029: 29 0.402435 0.452453 2.00000000 :BAN00030: 30 0.425005 0.463597 2.00000000 :BAN00031: 31 0.451586 0.479692 2.00000000 :BAN00032: 32 0.466288 0.525219 2.00000000 :BAN00033: 33 0.492496 0.552021 2.00000000 :BAN00034: 34 0.494933 0.587307 1.99760678 :BAN00035: 35 0.523113 0.587307 1.99480810 :BAN00036: 36 0.532060 0.600357 1.77822691 :BAN00037: 37 0.551661 0.708674 0.12212070 :BAN00038: 38 0.553349 0.738195 0.10723751 :BAN00039: 39 0.629395 0.789143 0.00000000 :BAN00040: 40 0.629816 0.801257 0.00000000 :BAN00041: 41 0.792180 0.876170 0.00000000 :BAN00042: 42 0.812113 0.877481 0.00000000 :BAN00043: 43 0.856327 0.883530 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3744 6.1173 0.0246 2.0953 4.2790 0.0000 1.2573 1.3137 1.0692 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3995 0.3153 0.4115 6.0275 0.5062 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.558547 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5623 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4106 1.6653 0.4114 0.0982 0.4998 0.0098 0.5116 :VZZ002: EFG INSIDE SPHERE 2 = -0.415964 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3930 4.3114 0.3252 0.0162 0.3685 0.0041 0.3562 :VZZ003: EFG INSIDE SPHERE 3 = 1.303985 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3603 0.3455 0.1565 0.3729 :VZZ004: EFG INSIDE SPHERE 4 = 0.972837 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384540890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7876680684 = 26.1560893572 sum_i Sigma_oo(i)*n(i)/2= 81.7598892608 *n/2= 81.797251137 :EORB -0.589397891598 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212233151 Ry :2S 001: 2S -59.139498653 Ry :2PP001: 2P* -50.841507014 Ry :2P 001: 2P -49.924099870 Ry :3S 001: 3S -5.803538698 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 -152.083145665 Ry :2S 002: 2S -11.711792995 Ry :2PP002: 2P* -8.117211332 Ry :2P 002: 2P -8.049893344 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508569786 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 -2844.632607337 Ry :2S 004: 2S -451.616806327 Ry :2PP004: 2P* -425.831106674 Ry :2P 004: 2P -395.465756634 Ry :3S 004: 3S -95.621723464 Ry :3PP004: 3P* -84.755760141 Ry :3P 004: 3P -78.837279437 Ry :3DD004: 3D* -59.815429244 Ry :3D 004: 3D -58.549272087 Ry :4S 004: 4S -18.327870317 Ry :4PP004: 4P* -14.331081287 Ry :4P 004: 4P -13.073343852 Ry :4DD004: 4D* -6.525002796 Ry :4D 004: 4D -6.306899978 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174112 0.000000 14883.142909 14889.317021 :RTO002: 2 12.234844 0.000000 2355.955433 2368.190277 :RTO003: 3 15.205395 0.000000 304.047002 319.252397 :RTO004: 4 321.394796 0.000000 350518.775239 350840.170035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022631 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188802 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 1 spin 1) 0.0000051 :BIG check (qbig,qrms,qtot) 0.378D-05 0.455D-05 0.514D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.120D-04 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.561D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.1404 Expected 0.1047 Next 0.5259 All 0.1214 :INFO : Bounds 0.400D+00 0.200D+00 0.190D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 0.140 PRED 0.105 NEXT 0.526 :INFO : DMIXM and Projections 0.190D+00 0.526D+00 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.843D-05 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.328D-04 |PRATT|= 0.287D-04 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.694 0.000 0.000 43.694 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.677 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.694 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.677000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43585 *10**21 V / m**2 V20 TOT/SRF= 1.24348 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71792 0.00000 0.00000 -0.71792 0.00000 0.00000 0.00000 -0.71792 0.00000 0.00000 -0.71792 0.00000 0.00000 0.00000 1.43585 0.00000 0.00000 1.43585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50561 *10**21 V / m**2 V20 TOT/SRF= -0.43787 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25281 0.00000 0.00000 0.25281 0.00000 0.00000 0.00000 0.25281 0.00000 0.00000 0.25281 0.00000 0.00000 0.00000 -0.50561 0.00000 0.00000 -0.50561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22692 *10**21 V / m**2 V20 TOT/SRF= 1.06254 -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 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 1.22692 0.00000 0.00000 1.22692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97784 *10**21 V / m**2 V20 TOT/SRF= 0.84684 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48892 0.00000 0.00000 -0.48892 0.00000 0.00000 0.00000 -0.48892 0.00000 0.00000 -0.48892 0.00000 0.00000 0.00000 0.97784 0.00000 0.00000 0.97784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.229 0.000 0.000 444.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4628821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840143E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840143E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749571E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127364E-02 :DEN : DENSITY INTEGRALS = -15949.615448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39475 -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 0.35848 1.00361 -0.64512 v5,v5c,v5x 0.35848 1.00361 -0.64512 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169053 -3.3169053 -3.3117994 -3.3117994 -3.3020326 :EIG00006: -3.3008835 -1.6921593 -1.6747140 -0.7685859 -0.6610360 :EIG00011: -0.5038723 -0.5038723 -0.4790175 -0.4688414 -0.4688414 :EIG00016: -0.3802938 -0.2201717 -0.1127564 0.2688213 0.3089876 :EIG00021: 0.3139170 0.3300165 0.3300165 0.3446544 0.3446544 :EIG00026: 0.3574706 0.4024117 0.4070606 0.4070606 0.4515860 :EIG00031: 0.4515860 0.5192514 0.5520224 0.5822762 0.5869111 :EIG00036: 0.5869111 0.6066749 0.7365094 0.7878825 0.8012579 :EIG00041: 0.8012579 0.8121131 0.8759408 0.8794127 0.8885937 :EIG00046: 0.8885937 0.8982080 0.8982080 0.8999601 0.9016667 :EIG00051: 0.9100290 0.9100290 0.9148082 0.9187528 0.9233175 :EIG00056: 0.9233175 0.9543875 0.9732175 0.9994657 1.0321776 :EIG00061: 1.0550653 1.0894660 1.1237850 1.1237850 1.1242928 :EIG00066: 1.1297645 1.1297645 1.2247113 1.2977745 1.2977745 :EIG00071: 1.3100807 1.3894605 1.4506254 1.4506254 1.4805173 :EIG00076: 1.5034716 1.5181713 1.5726046 1.6783199 1.6783199 :EIG00081: 1.7023693 1.7504760 1.7504760 1.9065138 1.9473448 :EIG00086: 1.9473448 1.9628391 1.9911354 1.9911354 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383786 0.449753 2.00000000 :BAN00029: 29 0.402435 0.452453 2.00000000 :BAN00030: 30 0.425006 0.463598 2.00000000 :BAN00031: 31 0.451586 0.479693 2.00000000 :BAN00032: 32 0.466289 0.525220 2.00000000 :BAN00033: 33 0.492497 0.552022 2.00000000 :BAN00034: 34 0.494934 0.587308 1.99760661 :BAN00035: 35 0.523114 0.587308 1.99480702 :BAN00036: 36 0.532061 0.600357 1.77822709 :BAN00037: 37 0.551661 0.708675 0.12212115 :BAN00038: 38 0.553349 0.738195 0.10723814 :BAN00039: 39 0.629396 0.789144 0.00000000 :BAN00040: 40 0.629817 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876171 0.00000000 :BAN00042: 42 0.812113 0.877481 0.00000000 :BAN00043: 43 0.856328 0.883531 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504220 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454474 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 4.4930 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301527 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991294 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380486003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212231196 Ry :2S 001: 2S -59.139496465 Ry :2PP001: 2P* -50.841504835 Ry :2P 001: 2P -49.924097691 Ry :3S 001: 3S -5.803537301 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.534 0.000 0.000 -400.534 :1S 002: 1S -152.083146752 Ry :2S 002: 2S -11.711793487 Ry :2PP002: 2P* -8.117211870 Ry :2P 002: 2P -8.049893880 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508570140 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.950 0.000 0.000 -790.950 :1S 004: 1S -2844.632606734 Ry :2S 004: 2S -451.616805768 Ry :2PP004: 2P* -425.831106107 Ry :2P 004: 2P -395.465756070 Ry :3S 004: 3S -95.621722928 Ry :3PP004: 3P* -84.755759604 Ry :3P 004: 3P -78.837278900 Ry :3DD004: 3D* -59.815428707 Ry :3D 004: 3D -58.549271550 Ry :4S 004: 4S -18.327869722 Ry :4PP004: 4P* -14.331080690 Ry :4P 004: 4P -13.073343251 Ry :4DD004: 4D* -6.525002192 Ry :4D 004: 4D -6.306899373 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175169 0.000000 14883.142876 14889.318044 :RTO002: 2 12.236906 0.000000 2355.955440 2368.192346 :RTO003: 3 15.205416 0.000000 304.047002 319.252418 :RTO004: 4 321.395592 0.000000 350518.775212 350840.170804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0009619 for atom 1 spin 1) 0.0004064 :BIG check (qbig,qrms,qtot) 0.321D-03 0.386D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74029 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.459D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.244D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 88.2147 Expected 0.5259 Next 0.0101 All 82.8815 :INFO : Bounds 0.951D-01 0.200D+00 0.990D+01 0.951D-01 :DIRM : MEMORY 8/8 RESCALE 3.347 RED 88.215 PRED 0.526 NEXT 0.010 :INFO : DMIXM and Projections 0.951D-01 0.101D-01 :DIRP : |BROYD|= 0.591D-04 |PRATT|= 0.387D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.119D-02 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.695 0.000 0.000 43.695 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 43.695 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 43.695000000 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 -------- --------- :ITE354:354. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43666 *10**21 V / m**2 V20 TOT/SRF= 1.24418 -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 -0.71833 0.00000 0.00000 -0.71833 0.00000 0.00000 0.00000 -0.71833 0.00000 0.00000 -0.71833 0.00000 0.00000 0.00000 1.43666 0.00000 0.00000 1.43666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50509 *10**21 V / m**2 V20 TOT/SRF= -0.43742 -0.04954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25254 0.00000 0.00000 0.25254 0.00000 0.00000 0.00000 0.25254 0.00000 0.00000 0.25254 0.00000 0.00000 0.00000 -0.50509 0.00000 0.00000 -0.50509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22691 *10**21 V / m**2 V20 TOT/SRF= 1.06253 -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 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 1.22691 0.00000 0.00000 1.22691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.97816 *10**21 V / m**2 V20 TOT/SRF= 0.84711 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48908 0.00000 0.00000 -0.48908 0.00000 0.00000 0.00000 -0.48908 0.00000 0.00000 -0.48908 0.00000 0.00000 0.00000 0.97816 0.00000 0.00000 0.97816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.229 0.000 0.000 444.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.536 0.000 0.000 918.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749577E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127365E-02 :DEN : DENSITY INTEGRALS = -15949.615197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20931 -0.39475 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169036 -3.3169036 -3.3117977 -3.3117977 -3.3020336 :EIG00006: -3.3008845 -1.6921611 -1.6747157 -0.7685878 -0.6610380 :EIG00011: -0.5038740 -0.5038740 -0.4790188 -0.4688431 -0.4688431 :EIG00016: -0.3802951 -0.2201719 -0.1127568 0.2688203 0.3089870 :EIG00021: 0.3139151 0.3300148 0.3300148 0.3446547 0.3446547 :EIG00026: 0.3574702 0.4024134 0.4070607 0.4070607 0.4515842 :EIG00031: 0.4515842 0.5192516 0.5520242 0.5822758 0.5869114 :EIG00036: 0.5869114 0.6066767 0.7365085 0.7878817 0.8012576 :EIG00041: 0.8012576 0.8121122 0.8759416 0.8794107 0.8885917 :EIG00046: 0.8885917 0.8982063 0.8982063 0.8999582 0.9016651 :EIG00051: 0.9100272 0.9100272 0.9148077 0.9187509 0.9233155 :EIG00056: 0.9233155 0.9543860 0.9732160 0.9994643 1.0321766 :EIG00061: 1.0550637 1.0894654 1.1237844 1.1237844 1.1242915 :EIG00066: 1.1297637 1.1297637 1.2247101 1.2977737 1.2977737 :EIG00071: 1.3100799 1.3894599 1.4506243 1.4506243 1.4805178 :EIG00076: 1.5034718 1.5181706 1.5726034 1.6783196 1.6783196 :EIG00081: 1.7023691 1.7504748 1.7504748 1.9065136 1.9473439 :EIG00086: 1.9473439 1.9628388 1.9911350 1.9911350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383785 0.449753 2.00000000 :BAN00029: 29 0.402437 0.452452 2.00000000 :BAN00030: 30 0.425006 0.463596 2.00000000 :BAN00031: 31 0.451584 0.479694 2.00000000 :BAN00032: 32 0.466290 0.525220 2.00000000 :BAN00033: 33 0.492496 0.552024 2.00000000 :BAN00034: 34 0.494935 0.587308 1.99760611 :BAN00035: 35 0.523115 0.587308 1.99480420 :BAN00036: 36 0.532061 0.600357 1.77823674 :BAN00037: 37 0.551662 0.708674 0.12211770 :BAN00038: 38 0.553350 0.738194 0.10723525 :BAN00039: 39 0.629397 0.789143 0.00000000 :BAN00040: 40 0.629818 0.801258 0.00000000 :BAN00041: 41 0.792180 0.876169 0.00000000 :BAN00042: 42 0.812112 0.877480 0.00000000 :BAN00043: 43 0.856326 0.883529 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1163 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0697 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.503516 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454567 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 4.4930 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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301516 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991205 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999988 :SUM : SUM OF EIGENVALUES = -40.380526030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212229926 Ry :2S 001: 2S -59.139496341 Ry :2PP001: 2P* -50.841504605 Ry :2P 001: 2P -49.924097470 Ry :3S 001: 3S -5.803536568 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.538 0.000 0.000 -400.538 :1S 002: 1S -152.083148178 Ry :2S 002: 2S -11.711795681 Ry :2PP002: 2P* -8.117214009 Ry :2P 002: 2P -8.049896020 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508571989 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.861 0.000 0.000 -790.861 :1S 004: 1S -2844.632608778 Ry :2S 004: 2S -451.616807665 Ry :2PP004: 2P* -425.831108028 Ry :2P 004: 2P -395.465757982 Ry :3S 004: 3S -95.621724755 Ry :3PP004: 3P* -84.755761434 Ry :3P 004: 3P -78.837280730 Ry :3DD004: 3D* -59.815430535 Ry :3D 004: 3D -58.549273378 Ry :4S 004: 4S -18.327871692 Ry :4PP004: 4P* -14.331082665 Ry :4P 004: 4P -13.073345234 Ry :4DD004: 4D* -6.525004177 Ry :4D 004: 4D -6.306901359 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175160 0.000000 14883.142921 14889.318082 :RTO002: 2 12.236916 0.000000 2355.955431 2368.192347 :RTO003: 3 15.205417 0.000000 304.047001 319.252419 :RTO004: 4 321.395628 0.000000 350518.775299 350840.170927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190086 :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= 12.7291097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000991 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000670 :DIS : CHARGE DISTANCE ( 0.0009683 for atom 1 spin 1) 0.0004099 :BIG check (qbig,qrms,qtot) 0.323D-03 0.388D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74025 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.462D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.175D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 1.0082 Expected 0.0101 Next 0.0076 All 1.0074 :INFO : Bounds 0.944D-01 0.200D+00 0.131D+02 0.944D-01 :DIRM : MEMORY 8/8 RESCALE 3.277 RED 1.008 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.944D-01 0.764D-02 :DIRP : |BROYD|= 0.487D-04 |PRATT|= 0.379D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.119D-02 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.691 0.000 0.000 43.691 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 43.691 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 43.691000000 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 -------- --------- :ITE355:355. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43598 *10**21 V / m**2 V20 TOT/SRF= 1.24359 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71799 0.00000 0.00000 -0.71799 0.00000 0.00000 0.00000 -0.71799 0.00000 0.00000 -0.71799 0.00000 0.00000 0.00000 1.43598 0.00000 0.00000 1.43598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50558 *10**21 V / m**2 V20 TOT/SRF= -0.43784 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25279 0.00000 0.00000 0.25279 0.00000 0.00000 0.00000 0.25279 0.00000 0.00000 0.25279 0.00000 0.00000 0.00000 -0.50558 0.00000 0.00000 -0.50558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22692 *10**21 V / m**2 V20 TOT/SRF= 1.06254 -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 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 1.22692 0.00000 0.00000 1.22692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97800 *10**21 V / m**2 V20 TOT/SRF= 0.84698 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48900 0.00000 0.00000 -0.48900 0.00000 0.00000 0.00000 -0.48900 0.00000 0.00000 -0.48900 0.00000 0.00000 0.00000 0.97800 0.00000 0.00000 0.97800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.241 0.000 0.000 444.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.626 0.000 0.000 918.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749573E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127364E-02 :DEN : DENSITY INTEGRALS = -15949.615402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39475 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169045 -3.3169045 -3.3117985 -3.3117985 -3.3020324 :EIG00006: -3.3008833 -1.6921595 -1.6747141 -0.7685861 -0.6610362 :EIG00011: -0.5038724 -0.5038724 -0.4790176 -0.4688415 -0.4688415 :EIG00016: -0.3802940 -0.2201720 -0.1127567 0.2688212 0.3089876 :EIG00021: 0.3139169 0.3300163 0.3300163 0.3446544 0.3446544 :EIG00026: 0.3574706 0.4024122 0.4070605 0.4070605 0.4515859 :EIG00031: 0.4515859 0.5192515 0.5520230 0.5822763 0.5869113 :EIG00036: 0.5869113 0.6066756 0.7365094 0.7878825 0.8012580 :EIG00041: 0.8012580 0.8121130 0.8759410 0.8794123 0.8885933 :EIG00046: 0.8885933 0.8982077 0.8982077 0.8999598 0.9016664 :EIG00051: 0.9100287 0.9100287 0.9148081 0.9187524 0.9233171 :EIG00056: 0.9233171 0.9543875 0.9732172 0.9994656 1.0321773 :EIG00061: 1.0550652 1.0894658 1.1237849 1.1237849 1.1242927 :EIG00066: 1.1297643 1.1297643 1.2247111 1.2977744 1.2977744 :EIG00071: 1.3100806 1.3894603 1.4506252 1.4506252 1.4805173 :EIG00076: 1.5034713 1.5181712 1.5726045 1.6783198 1.6783198 :EIG00081: 1.7023690 1.7504759 1.7504759 1.9065137 1.9473447 :EIG00086: 1.9473447 1.9628389 1.9911352 1.9911352 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383786 0.449753 2.00000000 :BAN00029: 29 0.402436 0.452453 2.00000000 :BAN00030: 30 0.425006 0.463597 2.00000000 :BAN00031: 31 0.451586 0.479693 2.00000000 :BAN00032: 32 0.466289 0.525220 2.00000000 :BAN00033: 33 0.492497 0.552023 2.00000000 :BAN00034: 34 0.494935 0.587308 1.99760652 :BAN00035: 35 0.523114 0.587308 1.99480678 :BAN00036: 36 0.532061 0.600357 1.77822822 :BAN00037: 37 0.551662 0.708675 0.12212069 :BAN00038: 38 0.553350 0.738195 0.10723779 :BAN00039: 39 0.629397 0.789144 0.00000000 :BAN00040: 40 0.629817 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876170 0.00000000 :BAN00042: 42 0.812113 0.877481 0.00000000 :BAN00043: 43 0.856327 0.883530 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1163 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504083 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454486 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419008 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301524 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991307 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380482044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212229599 Ry :2S 001: 2S -59.139495079 Ry :2PP001: 2P* -50.841503415 Ry :2P 001: 2P -49.924096273 Ry :3S 001: 3S -5.803536629 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.544 0.000 0.000 -400.544 :1S 002: 1S -152.083147222 Ry :2S 002: 2S -11.711794072 Ry :2PP002: 2P* -8.117212447 Ry :2P 002: 2P -8.049894457 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508570477 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.945 0.000 0.000 -790.945 :1S 004: 1S -2844.632607884 Ry :2S 004: 2S -451.616806781 Ry :2PP004: 2P* -425.831107148 Ry :2P 004: 2P -395.465757101 Ry :3S 004: 3S -95.621723728 Ry :3PP004: 3P* -84.755760416 Ry :3P 004: 3P -78.837279700 Ry :3DD004: 3D* -59.815429535 Ry :3D 004: 3D -58.549272374 Ry :4S 004: 4S -18.327870274 Ry :4PP004: 4P* -14.331081232 Ry :4P 004: 4P -13.073343779 Ry :4DD004: 4D* -6.525002689 Ry :4D 004: 4D -6.306899865 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175171 0.000000 14883.142865 14889.318036 :RTO002: 2 12.236909 0.000000 2355.955439 2368.192347 :RTO003: 3 15.205417 0.000000 304.047002 319.252419 :RTO004: 4 321.395609 0.000000 350518.775263 350840.170871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190075 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000982 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0009597 for atom 1 spin 1) 0.0004064 :BIG check (qbig,qrms,qtot) 0.320D-03 0.385D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.458D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.173D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.220D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.9910 Expected 0.0076 Next 0.0072 All 0.9914 :INFO : Bounds 0.952D-01 0.200D+00 0.138D+02 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 3.227 RED 0.991 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.952D-01 0.724D-02 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.373D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.723D-04 |PRATT|= 0.118D-02 ANGLE= 145.7 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.697 0.000 0.000 43.697 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 43.697 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 43.697000000 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 -------- --------- :ITE356:356. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43606 *10**21 V / m**2 V20 TOT/SRF= 1.24366 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71803 0.00000 0.00000 -0.71803 0.00000 0.00000 0.00000 -0.71803 0.00000 0.00000 -0.71803 0.00000 0.00000 0.00000 1.43606 0.00000 0.00000 1.43606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50548 *10**21 V / m**2 V20 TOT/SRF= -0.43776 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25274 0.00000 0.00000 0.25274 0.00000 0.00000 0.00000 0.25274 0.00000 0.00000 0.25274 0.00000 0.00000 0.00000 -0.50548 0.00000 0.00000 -0.50548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22691 *10**21 V / m**2 V20 TOT/SRF= 1.06253 -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 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 1.22691 0.00000 0.00000 1.22691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97801 *10**21 V / m**2 V20 TOT/SRF= 0.84698 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48901 0.00000 0.00000 -0.48901 0.00000 0.00000 0.00000 -0.48901 0.00000 0.00000 -0.48901 0.00000 0.00000 0.00000 0.97801 0.00000 0.00000 0.97801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.205 0.000 0.000 444.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4628775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840181E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749576E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749576E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127366E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127366E-02 :DEN : DENSITY INTEGRALS = -15949.615283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22436 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61832 0.22436 -0.84268 v5,v5c,v5x -1.20931 -0.39475 -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 0.35848 1.00361 -0.64512 v5,v5c,v5x 0.35848 1.00361 -0.64512 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169041 -3.3169041 -3.3117981 -3.3117981 -3.3020324 :EIG00006: -3.3008833 -1.6921605 -1.6747151 -0.7685871 -0.6610373 :EIG00011: -0.5038735 -0.5038735 -0.4790184 -0.4688426 -0.4688426 :EIG00016: -0.3802946 -0.2201706 -0.1127556 0.2688211 0.3089881 :EIG00021: 0.3139158 0.3300155 0.3300155 0.3446553 0.3446553 :EIG00026: 0.3574708 0.4024135 0.4070616 0.4070616 0.4515849 :EIG00031: 0.4515849 0.5192522 0.5520240 0.5822765 0.5869121 :EIG00036: 0.5869121 0.6066764 0.7365092 0.7878823 0.8012582 :EIG00041: 0.8012582 0.8121126 0.8759420 0.8794113 0.8885924 :EIG00046: 0.8885924 0.8982069 0.8982069 0.8999589 0.9016657 :EIG00051: 0.9100279 0.9100279 0.9148085 0.9187515 0.9233162 :EIG00056: 0.9233162 0.9543865 0.9732167 0.9994648 1.0321770 :EIG00061: 1.0550642 1.0894661 1.1237850 1.1237850 1.1242921 :EIG00066: 1.1297643 1.1297643 1.2247110 1.2977742 1.2977742 :EIG00071: 1.3100804 1.3894607 1.4506254 1.4506254 1.4805181 :EIG00076: 1.5034723 1.5181715 1.5726040 1.6783203 1.6783203 :EIG00081: 1.7023703 1.7504755 1.7504755 1.9065139 1.9473446 :EIG00086: 1.9473446 1.9628393 1.9911357 1.9911357 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383786 0.449754 2.00000000 :BAN00029: 29 0.402437 0.452453 2.00000000 :BAN00030: 30 0.425007 0.463597 2.00000000 :BAN00031: 31 0.451585 0.479694 2.00000000 :BAN00032: 32 0.466290 0.525221 2.00000000 :BAN00033: 33 0.492497 0.552024 2.00000000 :BAN00034: 34 0.494935 0.587309 1.99760617 :BAN00035: 35 0.523115 0.587309 1.99480373 :BAN00036: 36 0.532061 0.600358 1.77823370 :BAN00037: 37 0.551662 0.708675 0.12211956 :BAN00038: 38 0.553350 0.738195 0.10723683 :BAN00039: 39 0.629398 0.789144 0.00000000 :BAN00040: 40 0.629818 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876169 0.00000000 :BAN00042: 42 0.812113 0.877480 0.00000000 :BAN00043: 43 0.856327 0.883530 0.00000000 Energy to separate low and high energystates: 0.16579 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1163 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.503991 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454506 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419008 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301520 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991253 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380483047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212232745 Ry :2S 001: 2S -59.139497572 Ry :2PP001: 2P* -50.841506030 Ry :2P 001: 2P -49.924098877 Ry :3S 001: 3S -5.803536501 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.519 0.000 0.000 -400.519 :1S 002: 1S -152.083147763 Ry :2S 002: 2S -11.711793901 Ry :2PP002: 2P* -8.117212337 Ry :2P 002: 2P -8.049894344 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508571102 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.963 0.000 0.000 -790.963 :1S 004: 1S -2844.632608290 Ry :2S 004: 2S -451.616807272 Ry :2PP004: 2P* -425.831107622 Ry :2P 004: 2P -395.465757581 Ry :3S 004: 3S -95.621724363 Ry :3PP004: 3P* -84.755761042 Ry :3P 004: 3P -78.837280335 Ry :3DD004: 3D* -59.815430149 Ry :3D 004: 3D -58.549272992 Ry :4S 004: 4S -18.327871091 Ry :4PP004: 4P* -14.331082055 Ry :4P 004: 4P -13.073344611 Ry :4DD004: 4D* -6.525003540 Ry :4D 004: 4D -6.306900719 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175159 0.000000 14883.142918 14889.318077 :RTO002: 2 12.236909 0.000000 2355.955445 2368.192355 :RTO003: 3 15.205416 0.000000 304.047002 319.252418 :RTO004: 4 321.395613 0.000000 350518.775253 350840.170866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190078 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000981 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000673 :DIS : CHARGE DISTANCE ( 0.0009687 for atom 1 spin 1) 0.0004092 :BIG check (qbig,qrms,qtot) 0.323D-03 0.388D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74029 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.462D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.212D+01 :INFO : Block 5 0.255D+01 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0060 Expected 0.0072 Next 0.0104 All 1.0069 :INFO : Bounds 0.945D-01 0.200D+00 0.963D+01 0.945D-01 :DIRM : MEMORY 8/8 RESCALE 3.382 RED 1.006 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.945D-01 0.104D-01 :DIRP : |BROYD|= 0.599D-04 |PRATT|= 0.390D-03 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.119D-02 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.686 0.000 0.000 43.686 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.685 0.000 0.000 127.685 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.686 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.685 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.686000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.685000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43594 *10**21 V / m**2 V20 TOT/SRF= 1.24356 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71797 0.00000 0.00000 -0.71797 0.00000 0.00000 0.00000 -0.71797 0.00000 0.00000 -0.71797 0.00000 0.00000 0.00000 1.43594 0.00000 0.00000 1.43594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50562 *10**21 V / m**2 V20 TOT/SRF= -0.43788 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25281 0.00000 0.00000 0.25281 0.00000 0.00000 0.00000 0.25281 0.00000 0.00000 0.25281 0.00000 0.00000 0.00000 -0.50562 0.00000 0.00000 -0.50562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22698 *10**21 V / m**2 V20 TOT/SRF= 1.06259 -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 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 1.22698 0.00000 0.00000 1.22698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97691 *10**21 V / m**2 V20 TOT/SRF= 0.84603 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48846 0.00000 0.00000 -0.48846 0.00000 0.00000 0.00000 -0.48846 0.00000 0.00000 -0.48846 0.00000 0.00000 0.00000 0.97691 0.00000 0.00000 0.97691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.253 0.000 0.000 444.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.570 0.000 0.000 918.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749560E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749560E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127360E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127360E-02 :DEN : DENSITY INTEGRALS = -15949.615789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39475 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169061 -3.3169061 -3.3118001 -3.3118001 -3.3020334 :EIG00006: -3.3008843 -1.6921578 -1.6747124 -0.7685845 -0.6610344 :EIG00011: -0.5038707 -0.5038707 -0.4790164 -0.4688399 -0.4688399 :EIG00016: -0.3802928 -0.2201731 -0.1127575 0.2688214 0.3089867 :EIG00021: 0.3139185 0.3300177 0.3300177 0.3446532 0.3446532 :EIG00026: 0.3574704 0.4024103 0.4070595 0.4070595 0.4515875 :EIG00031: 0.4515875 0.5192500 0.5520211 0.5822754 0.5869099 :EIG00036: 0.5869099 0.6066738 0.7365093 0.7878825 0.8012574 :EIG00041: 0.8012574 0.8121137 0.8759395 0.8794148 0.8885957 :EIG00046: 0.8885957 0.8982095 0.8982095 0.8999618 0.9016681 :EIG00051: 0.9100307 0.9100307 0.9148076 0.9187546 0.9233196 :EIG00056: 0.9233196 0.9543887 0.9732187 0.9994669 1.0321783 :EIG00061: 1.0550668 1.0894658 1.1237849 1.1237849 1.1242933 :EIG00066: 1.1297648 1.1297648 1.2247116 1.2977748 1.2977748 :EIG00071: 1.3100810 1.3894601 1.4506252 1.4506252 1.4805164 :EIG00076: 1.5034706 1.5181708 1.5726051 1.6783193 1.6783193 :EIG00081: 1.7023679 1.7504767 1.7504767 1.9065134 1.9473450 :EIG00086: 1.9473450 1.9628386 1.9911346 1.9911346 ******************************************************** :KPT : NUMBER 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 0.449752 2.00000000 :BAN00029: 29 0.402434 0.452454 2.00000000 :BAN00030: 30 0.425005 0.463599 2.00000000 :BAN00031: 31 0.451588 0.479692 2.00000000 :BAN00032: 32 0.466288 0.525218 2.00000000 :BAN00033: 33 0.492496 0.552021 2.00000000 :BAN00034: 34 0.494933 0.587306 1.99760686 :BAN00035: 35 0.523113 0.587306 1.99480926 :BAN00036: 36 0.532060 0.600357 1.77822427 :BAN00037: 37 0.551660 0.708674 0.12212138 :BAN00038: 38 0.553348 0.738195 0.10723822 :BAN00039: 39 0.629395 0.789143 0.00000000 :BAN00040: 40 0.629816 0.801257 0.00000000 :BAN00041: 41 0.792180 0.876172 0.00000000 :BAN00042: 42 0.812114 0.877483 0.00000000 :BAN00043: 43 0.856329 0.883532 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504176 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454475 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419006 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301538 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446303 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991264 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380483070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212227017 Ry :2S 001: 2S -59.139493853 Ry :2PP001: 2P* -50.841501979 Ry :2P 001: 2P -49.924094857 Ry :3S 001: 3S -5.803537947 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.550 0.000 0.000 -400.550 :1S 002: 1S -152.083144111 Ry :2S 002: 2S -11.711792734 Ry :2PP002: 2P* -8.117210950 Ry :2P 002: 2P -8.049892967 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508568975 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.911 0.000 0.000 -790.911 :1S 004: 1S -2844.632603332 Ry :2S 004: 2S -451.616802606 Ry :2PP004: 2P* -425.831102900 Ry :2P 004: 2P -395.465752879 Ry :3S 004: 3S -95.621720115 Ry :3PP004: 3P* -84.755756774 Ry :3P 004: 3P -78.837276087 Ry :3DD004: 3D* -59.815425850 Ry :3D 004: 3D -58.549268700 Ry :4S 004: 4S -18.327867341 Ry :4PP004: 4P* -14.331078328 Ry :4P 004: 4P -13.073340917 Ry :4DD004: 4D* -6.524999921 Ry :4D 004: 4D -6.306897112 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175182 0.000000 14883.142818 14889.318000 :RTO002: 2 12.236903 0.000000 2355.955421 2368.192324 :RTO003: 3 15.205417 0.000000 304.047003 319.252420 :RTO004: 4 321.395549 0.000000 350518.775122 350840.170671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185854 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190061 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000973 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000640 :DIS : CHARGE DISTANCE ( 0.0009555 for atom 1 spin 1) 0.0004036 :BIG check (qbig,qrms,qtot) 0.319D-03 0.383D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74031 DISTAN 0.112D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.454D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.988D+00 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.258D+01 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9881 Expected 0.0104 Next 0.0069 All 0.9844 :INFO : Bounds 0.960D-01 0.200D+00 0.145D+02 0.960D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 0.988 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.960D-01 0.689D-02 :DIRP : |BROYD|= 0.798D-04 |PRATT|= 0.387D-03 ANGLE= 57.3 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.119D-02 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.703 0.000 0.000 43.703 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.659 0.000 0.000 127.659 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.703 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.659 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.703000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.659000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43590 *10**21 V / m**2 V20 TOT/SRF= 1.24353 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71795 0.00000 0.00000 -0.71795 0.00000 0.00000 0.00000 -0.71795 0.00000 0.00000 -0.71795 0.00000 0.00000 0.00000 1.43590 0.00000 0.00000 1.43590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50615 *10**21 V / m**2 V20 TOT/SRF= -0.43834 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25308 0.00000 0.00000 0.25308 0.00000 0.00000 0.00000 0.25308 0.00000 0.00000 0.25308 0.00000 0.00000 0.00000 -0.50615 0.00000 0.00000 -0.50615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22691 *10**21 V / m**2 V20 TOT/SRF= 1.06253 -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 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 1.22691 0.00000 0.00000 1.22691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97846 *10**21 V / m**2 V20 TOT/SRF= 0.84737 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48923 0.00000 0.00000 -0.48923 0.00000 0.00000 0.00000 -0.48923 0.00000 0.00000 -0.48923 0.00000 0.00000 0.00000 0.97846 0.00000 0.00000 0.97846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.255 0.000 0.000 444.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.488 0.000 0.000 918.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749559E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749559E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127351E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127351E-02 :DEN : DENSITY INTEGRALS = -15949.616036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39476 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169065 -3.3169065 -3.3118005 -3.3118005 -3.3020334 :EIG00006: -3.3008844 -1.6921559 -1.6747106 -0.7685829 -0.6610327 :EIG00011: -0.5038689 -0.5038689 -0.4790147 -0.4688382 -0.4688382 :EIG00016: -0.3802914 -0.2201736 -0.1127581 0.2688222 0.3089866 :EIG00021: 0.3139202 0.3300191 0.3300191 0.3446526 0.3446526 :EIG00026: 0.3574709 0.4024094 0.4070588 0.4070588 0.4515891 :EIG00031: 0.4515891 0.5192496 0.5520205 0.5822754 0.5869094 :EIG00036: 0.5869094 0.6066733 0.7365099 0.7878833 0.8012572 :EIG00041: 0.8012572 0.8121148 0.8759392 0.8794170 0.8885977 :EIG00046: 0.8885977 0.8982115 0.8982115 0.8999638 0.9016698 :EIG00051: 0.9100328 0.9100328 0.9148082 0.9187566 0.9233216 :EIG00056: 0.9233216 0.9543902 0.9732202 0.9994682 1.0321794 :EIG00061: 1.0550683 1.0894663 1.1237853 1.1237853 1.1242942 :EIG00066: 1.1297656 1.1297656 1.2247123 1.2977755 1.2977755 :EIG00071: 1.3100817 1.3894604 1.4506258 1.4506258 1.4805158 :EIG00076: 1.5034699 1.5181709 1.5726063 1.6783196 1.6783196 :EIG00081: 1.7023676 1.7504776 1.7504776 1.9065137 1.9473456 :EIG00086: 1.9473456 1.9628390 1.9911351 1.9911351 ******************************************************** :KPT : NUMBER 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 0.449752 2.00000000 :BAN00029: 29 0.402433 0.452455 2.00000000 :BAN00030: 30 0.425005 0.463600 2.00000000 :BAN00031: 31 0.451589 0.479691 2.00000000 :BAN00032: 32 0.466288 0.525218 2.00000000 :BAN00033: 33 0.492496 0.552020 2.00000000 :BAN00034: 34 0.494933 0.587306 1.99760712 :BAN00035: 35 0.523112 0.587306 1.99481154 :BAN00036: 36 0.532059 0.600357 1.77822044 :BAN00037: 37 0.551660 0.708674 0.12212216 :BAN00038: 38 0.553348 0.738196 0.10723874 :BAN00039: 39 0.629395 0.789143 0.00000000 :BAN00040: 40 0.629815 0.801257 0.00000000 :BAN00041: 41 0.792180 0.876175 0.00000000 :BAN00042: 42 0.812115 0.877485 0.00000000 :BAN00043: 43 0.856330 0.883534 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504250 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4111 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454438 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3685 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.301547 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.991376 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380448001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212229017 Ry :2S 001: 2S -59.139494125 Ry :2PP001: 2P* -50.841502455 Ry :2P 001: 2P -49.924095315 Ry :3S 001: 3S -5.803538106 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.544 0.000 0.000 -400.544 :1S 002: 1S -152.083145708 Ry :2S 002: 2S -11.711793221 Ry :2PP002: 2P* -8.117211540 Ry :2P 002: 2P -8.049893554 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508567681 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 -2844.632600351 Ry :2S 004: 2S -451.616799703 Ry :2PP004: 2P* -425.831099975 Ry :2P 004: 2P -395.465749962 Ry :3S 004: 3S -95.621717465 Ry :3PP004: 3P* -84.755754112 Ry :3P 004: 3P -78.837273440 Ry :3DD004: 3D* -59.815423163 Ry :3D 004: 3D -58.549266018 Ry :4S 004: 4S -18.327865024 Ry :4PP004: 4P* -14.331076024 Ry :4P 004: 4P -13.073338630 Ry :4DD004: 4D* -6.524997665 Ry :4D 004: 4D -6.306894862 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175188 0.000000 14883.142783 14889.317971 :RTO002: 2 12.236904 0.000000 2355.955437 2368.192341 :RTO003: 3 15.205418 0.000000 304.047004 319.252421 :RTO004: 4 321.395510 0.000000 350518.774983 350840.170494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190053 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000968 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000618 :DIS : CHARGE DISTANCE ( 0.0009454 for atom 1 spin 1) 0.0004003 :BIG check (qbig,qrms,qtot) 0.315D-03 0.380D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.452D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.968D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.257D+01 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9927 Expected 0.0069 Next 0.0063 All 0.9957 :INFO : Bounds 0.965D-01 0.200D+00 0.160D+02 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 3.265 RED 0.993 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.965D-01 0.625D-02 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.378D-03 ANGLE= 139.7 DEGREES :DIRB : |BROYD|= 0.577D-04 |PRATT|= 0.119D-02 ANGLE= 151.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188819 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.711 0.000 0.000 43.711 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.666 0.000 0.000 127.666 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.711 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.666 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.711000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.666000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.43591 *10**21 V / m**2 V20 TOT/SRF= 1.24354 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71796 0.00000 0.00000 -0.71796 0.00000 0.00000 0.00000 -0.71796 0.00000 0.00000 -0.71796 0.00000 0.00000 0.00000 1.43591 0.00000 0.00000 1.43591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50593 *10**21 V / m**2 V20 TOT/SRF= -0.43815 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25296 0.00000 0.00000 0.25296 0.00000 0.00000 0.00000 0.25296 0.00000 0.00000 0.25296 0.00000 0.00000 0.00000 -0.50593 0.00000 0.00000 -0.50593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22692 *10**21 V / m**2 V20 TOT/SRF= 1.06254 -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 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 -0.61346 0.00000 0.00000 -0.61346 0.00000 0.00000 0.00000 1.22692 0.00000 0.00000 1.22692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97820 *10**21 V / m**2 V20 TOT/SRF= 0.84715 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48910 0.00000 0.00000 -0.48910 0.00000 0.00000 0.00000 -0.48910 0.00000 0.00000 -0.48910 0.00000 0.00000 0.00000 0.97820 0.00000 0.00000 0.97820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.249 0.000 0.000 444.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 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 0.4628792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749563E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127355E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127355E-02 :DEN : DENSITY INTEGRALS = -15949.615833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39475 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39475 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169060 -3.3169060 -3.3118001 -3.3118001 -3.3020332 :EIG00006: -3.3008841 -1.6921570 -1.6747117 -0.7685839 -0.6610338 :EIG00011: -0.5038700 -0.5038700 -0.4790156 -0.4688392 -0.4688392 :EIG00016: -0.3802922 -0.2201731 -0.1127577 0.2688218 0.3089868 :EIG00021: 0.3139191 0.3300182 0.3300182 0.3446531 0.3446531 :EIG00026: 0.3574708 0.4024102 0.4070593 0.4070593 0.4515881 :EIG00031: 0.4515881 0.5192502 0.5520211 0.5822756 0.5869099 :EIG00036: 0.5869099 0.6066739 0.7365097 0.7878830 0.8012573 :EIG00041: 0.8012573 0.8121142 0.8759397 0.8794155 0.8885964 :EIG00046: 0.8885964 0.8982103 0.8982103 0.8999625 0.9016687 :EIG00051: 0.9100315 0.9100315 0.9148082 0.9187553 0.9233203 :EIG00056: 0.9233203 0.9543893 0.9732193 0.9994674 1.0321787 :EIG00061: 1.0550673 1.0894661 1.1237852 1.1237852 1.1242937 :EIG00066: 1.1297652 1.1297652 1.2247119 1.2977751 1.2977751 :EIG00071: 1.3100814 1.3894604 1.4506256 1.4506256 1.4805162 :EIG00076: 1.5034703 1.5181710 1.5726057 1.6783197 1.6783197 :EIG00081: 1.7023681 1.7504771 1.7504771 1.9065137 1.9473453 :EIG00086: 1.9473453 1.9628390 1.9911351 1.9911351 ******************************************************** :KPT : NUMBER 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 0.449752 2.00000000 :BAN00029: 29 0.402434 0.452454 2.00000000 :BAN00030: 30 0.425006 0.463599 2.00000000 :BAN00031: 31 0.451588 0.479692 2.00000000 :BAN00032: 32 0.466288 0.525219 2.00000000 :BAN00033: 33 0.492496 0.552021 2.00000000 :BAN00034: 34 0.494933 0.587306 1.99760693 :BAN00035: 35 0.523113 0.587306 1.99480998 :BAN00036: 36 0.532060 0.600357 1.77822300 :BAN00037: 37 0.551660 0.708674 0.12212168 :BAN00038: 38 0.553348 0.738195 0.10723841 :BAN00039: 39 0.629395 0.789143 0.00000000 :BAN00040: 40 0.629816 0.801257 0.00000000 :BAN00041: 41 0.792180 0.876173 0.00000000 :BAN00042: 42 0.812114 0.877484 0.00000000 :BAN00043: 43 0.856329 0.883533 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504209 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3372 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454455 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419006 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301539 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991345 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380461872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212229407 Ry :2S 001: 2S -59.139494705 Ry :2PP001: 2P* -50.841503030 Ry :2P 001: 2P -49.924095890 Ry :3S 001: 3S -5.803537811 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.543 0.000 0.000 -400.543 :1S 002: 1S -152.083146351 Ry :2S 002: 2S -11.711793639 Ry :2PP002: 2P* -8.117211976 Ry :2P 002: 2P -8.049893988 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508568504 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.864 0.000 0.000 -790.864 :1S 004: 1S -2844.632602596 Ry :2S 004: 2S -451.616801818 Ry :2PP004: 2P* -425.831102118 Ry :2P 004: 2P -395.465752095 Ry :3S 004: 3S -95.621719339 Ry :3PP004: 3P* -84.755755997 Ry :3P 004: 3P -78.837275312 Ry :3DD004: 3D* -59.815425069 Ry :3D 004: 3D -58.549267919 Ry :4S 004: 4S -18.327866604 Ry :4PP004: 4P* -14.331077592 Ry :4P 004: 4P -13.073340181 Ry :4DD004: 4D* -6.524999182 Ry :4D 004: 4D -6.306896372 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175182 0.000000 14883.142812 14889.317995 :RTO002: 2 12.236906 0.000000 2355.955437 2368.192344 :RTO003: 3 15.205417 0.000000 304.047003 319.252420 :RTO004: 4 321.395539 0.000000 350518.775061 350840.170600 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8700967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190059 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188819 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000971 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000631 :DIS : CHARGE DISTANCE ( 0.0009509 for atom 1 spin 1) 0.0004024 :BIG check (qbig,qrms,qtot) 0.317D-03 0.382D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.112D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.175D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.951D+00 :INFO : Block 4 0.189D+01 :INFO : Block 5 0.252D+01 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 1.0052 Expected 0.0063 Next 0.0036 All 1.0051 :INFO : Bounds 0.960D-01 0.200D+00 0.278D+02 0.960D-01 :DIRM : MEMORY 8/8 RESCALE 3.203 RED 1.005 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.960D-01 0.360D-02 :DIRP : |BROYD|= 0.572D-04 |PRATT|= 0.370D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.118D-02 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.706 0.000 0.000 43.706 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 43.706 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 43.706000000 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 -------- --------- :ITE360:360. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.43553 *10**21 V / m**2 V20 TOT/SRF= 1.24320 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71776 0.00000 0.00000 -0.71776 0.00000 0.00000 0.00000 -0.71776 0.00000 0.00000 -0.71776 0.00000 0.00000 0.00000 1.43553 0.00000 0.00000 1.43553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50656 *10**21 V / m**2 V20 TOT/SRF= -0.43869 -0.04956 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25328 0.00000 0.00000 0.25328 0.00000 0.00000 0.00000 0.25328 0.00000 0.00000 0.25328 0.00000 0.00000 0.00000 -0.50656 0.00000 0.00000 -0.50656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66547E+00 :EFG003: EFG = 1.22690 *10**21 V / m**2 V20 TOT/SRF= 1.06253 -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 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 -0.61345 0.00000 0.00000 -0.61345 0.00000 0.00000 0.00000 1.22690 0.00000 0.00000 1.22690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97852 *10**21 V / m**2 V20 TOT/SRF= 0.84743 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48926 0.00000 0.00000 -0.48926 0.00000 0.00000 0.00000 -0.48926 0.00000 0.00000 -0.48926 0.00000 0.00000 0.00000 0.97852 0.00000 0.00000 0.97852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.283 0.000 0.000 444.283 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.547 0.000 0.000 918.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127350E-02 :DEN : DENSITY INTEGRALS = -15949.616039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20932 -0.39476 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169074 -3.3169074 -3.3118015 -3.3118015 -3.3020331 :EIG00006: -3.3008841 -1.6921561 -1.6747107 -0.7685826 -0.6610323 :EIG00011: -0.5038689 -0.5038689 -0.4790149 -0.4688382 -0.4688382 :EIG00016: -0.3802915 -0.2201738 -0.1127575 0.2688223 0.3089871 :EIG00021: 0.3139206 0.3300193 0.3300193 0.3446524 0.3446524 :EIG00026: 0.3574707 0.4024080 0.4070587 0.4070587 0.4515893 :EIG00031: 0.4515893 0.5192494 0.5520191 0.5822758 0.5869089 :EIG00036: 0.5869089 0.6066722 0.7365106 0.7878834 0.8012578 :EIG00041: 0.8012578 0.8121148 0.8759383 0.8794165 0.8885974 :EIG00046: 0.8885974 0.8982111 0.8982111 0.8999634 0.9016696 :EIG00051: 0.9100323 0.9100323 0.9148081 0.9187563 0.9233212 :EIG00056: 0.9233212 0.9543905 0.9732197 0.9994685 1.0321792 :EIG00061: 1.0550686 1.0894660 1.1237854 1.1237854 1.1242951 :EIG00066: 1.1297654 1.1297654 1.2247126 1.2977758 1.2977758 :EIG00071: 1.3100818 1.3894604 1.4506260 1.4506260 1.4805157 :EIG00076: 1.5034700 1.5181717 1.5726068 1.6783194 1.6783194 :EIG00081: 1.7023670 1.7504781 1.7504781 1.9065137 1.9473462 :EIG00086: 1.9473462 1.9628389 1.9911350 1.9911350 ******************************************************** :KPT : NUMBER 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 0.449751 2.00000000 :BAN00029: 29 0.402432 0.452455 2.00000000 :BAN00030: 30 0.425005 0.463601 2.00000000 :BAN00031: 31 0.451589 0.479690 2.00000000 :BAN00032: 32 0.466287 0.525218 2.00000000 :BAN00033: 33 0.492496 0.552019 2.00000000 :BAN00034: 34 0.494932 0.587306 1.99760768 :BAN00035: 35 0.523112 0.587306 1.99481565 :BAN00036: 36 0.532059 0.600357 1.77821154 :BAN00037: 37 0.551659 0.708674 0.12212449 :BAN00038: 38 0.553347 0.738196 0.10724064 :BAN00039: 39 0.629394 0.789144 0.00000000 :BAN00040: 40 0.629814 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876174 0.00000000 :BAN00042: 42 0.812115 0.877485 0.00000000 :BAN00043: 43 0.856330 0.883534 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3115 1.0698 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.504536 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3371 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4110 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454373 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 4.4930 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3115 0.3252 0.0162 0.3685 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.301547 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3456 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.991455 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.380457535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212227883 Ry :2S 001: 2S -59.139492972 Ry :2PP001: 2P* -50.841501273 Ry :2P 001: 2P -49.924094136 Ry :3S 001: 3S -5.803538541 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.559 0.000 0.000 -400.559 :1S 002: 1S -152.083140973 Ry :2S 002: 2S -11.711789508 Ry :2PP002: 2P* -8.117207743 Ry :2P 002: 2P -8.049889762 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508567171 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 -2844.632601659 Ry :2S 004: 2S -451.616800960 Ry :2PP004: 2P* -425.831101242 Ry :2P 004: 2P -395.465751225 Ry :3S 004: 3S -95.621718588 Ry :3PP004: 3P* -84.755755242 Ry :3P 004: 3P -78.837274560 Ry :3DD004: 3D* -59.815424306 Ry :3D 004: 3D -58.549267158 Ry :4S 004: 4S -18.327865814 Ry :4PP004: 4P* -14.331076797 Ry :4P 004: 4P -13.073339380 Ry :4DD004: 4D* -6.524998366 Ry :4D 004: 4D -6.306895555 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175199 0.000000 14883.142754 14889.317953 :RTO002: 2 12.236888 0.000000 2355.955425 2368.192313 :RTO003: 3 15.205417 0.000000 304.047003 319.252420 :RTO004: 4 321.395540 0.000000 350518.775129 350840.170669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000961 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0009370 for atom 1 spin 1) 0.0003959 :BIG check (qbig,qrms,qtot) 0.312D-03 0.376D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74028 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.447D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.173D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.934D+00 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.250D+01 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9831 Expected 0.0036 Next 0.0073 All 0.9834 :INFO : Bounds 0.976D-01 0.200D+00 0.138D+02 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.139 RED 0.983 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.976D-01 0.726D-02 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.363D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.420D-03 |PRATT|= 0.118D-02 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022873 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.724 0.000 0.000 43.724 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 43.724 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 43.724000000 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 -------- --------- :ITE361:361. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51704E+00 :EFG001: EFG = 1.43465 *10**21 V / m**2 V20 TOT/SRF= 1.24244 -0.07537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71732 0.00000 0.00000 -0.71732 0.00000 0.00000 0.00000 -0.71732 0.00000 0.00000 -0.71732 0.00000 0.00000 0.00000 1.43465 0.00000 0.00000 1.43465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.50784 *10**21 V / m**2 V20 TOT/SRF= -0.43980 -0.04957 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25392 0.00000 0.00000 0.25392 0.00000 0.00000 0.00000 0.25392 0.00000 0.00000 0.25392 0.00000 0.00000 0.00000 -0.50784 0.00000 0.00000 -0.50784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22688 *10**21 V / m**2 V20 TOT/SRF= 1.06251 -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 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 -0.61344 0.00000 0.00000 -0.61344 0.00000 0.00000 0.00000 1.22688 0.00000 0.00000 1.22688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.97948 *10**21 V / m**2 V20 TOT/SRF= 0.84825 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48974 0.00000 0.00000 -0.48974 0.00000 0.00000 0.00000 -0.48974 0.00000 0.00000 -0.48974 0.00000 0.00000 0.00000 0.97948 0.00000 0.00000 0.97948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.404 0.000 0.000 444.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.513 0.000 0.000 918.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749541E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749541E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127334E-02 :DEN : DENSITY INTEGRALS = -15949.616529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22437 -0.39477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61831 0.22437 -0.84268 v5,v5c,v5x -1.20933 -0.39477 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169109 -3.3169109 -3.3118049 -3.3118049 -3.3020337 :EIG00006: -3.3008846 -1.6921528 -1.6747075 -0.7685786 -0.6610277 :EIG00011: -0.5038653 -0.5038653 -0.4790124 -0.4688346 -0.4688346 :EIG00016: -0.3802892 -0.2201774 -0.1127592 0.2688234 0.3089865 :EIG00021: 0.3139252 0.3300228 0.3300228 0.3446493 0.3446493 :EIG00026: 0.3574702 0.4024017 0.4070555 0.4070555 0.4515933 :EIG00031: 0.4515933 0.5192465 0.5520136 0.5822755 0.5869055 :EIG00036: 0.5869055 0.6066675 0.7365123 0.7878842 0.8012578 :EIG00041: 0.8012578 0.8121164 0.8759342 0.8794199 0.8886006 :EIG00046: 0.8886006 0.8982136 0.8982136 0.8999663 0.9016723 :EIG00051: 0.9100348 0.9100348 0.9148072 0.9187595 0.9233243 :EIG00056: 0.9233243 0.9543943 0.9732210 0.9994717 1.0321803 :EIG00061: 1.0550723 1.0894652 1.1237855 1.1237855 1.1242984 :EIG00066: 1.1297657 1.1297657 1.2247140 1.2977774 1.2977774 :EIG00071: 1.3100829 1.3894597 1.4506264 1.4506264 1.4805131 :EIG00076: 1.5034677 1.5181724 1.5726097 1.6783181 1.6783181 :EIG00081: 1.7023628 1.7504807 1.7504807 1.9065132 1.9473479 :EIG00086: 1.9473479 1.9628381 1.9911340 1.9911340 ******************************************************** :KPT : NUMBER 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 0.449748 2.00000000 :BAN00029: 29 0.402425 0.452457 2.00000000 :BAN00030: 30 0.425002 0.463604 2.00000000 :BAN00031: 31 0.451593 0.479685 2.00000000 :BAN00032: 32 0.466284 0.525215 2.00000000 :BAN00033: 33 0.492496 0.552014 2.00000000 :BAN00034: 34 0.494928 0.587302 1.99761116 :BAN00035: 35 0.523108 0.587302 1.99482917 :BAN00036: 36 0.532057 0.600358 1.77818337 :BAN00037: 37 0.551656 0.708674 0.12213077 :BAN00038: 38 0.553344 0.738197 0.10724553 :BAN00039: 39 0.629390 0.789144 0.00000000 :BAN00040: 40 0.629811 0.801258 0.00000000 :BAN00041: 41 0.792181 0.876177 0.00000000 :BAN00042: 42 0.812116 0.877487 0.00000000 :BAN00043: 43 0.856332 0.883536 0.00000000 Energy to separate low and high energystates: 0.16578 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08500 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1164 0.0246 2.0955 4.2790 0.0000 1.2553 1.3116 1.0698 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: 0.0968 -0.1869 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3154 0.4110 6.0265 0.5065 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.505156 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6834 0.0994 0.0103 0.5628 1.1206 0.0000 0.0169 0.0238 0.0227 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: 1.0288 -0.1473 0.0176 -0.3371 0.0014 -1.4335 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4111 1.6658 0.4114 0.0981 0.5002 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.454194 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419001 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3685 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.301566 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3456 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.991745 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380458626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212221341 Ry :2S 001: 2S -59.139486841 Ry :2PP001: 2P* -50.841494947 Ry :2P 001: 2P -49.924087830 Ry :3S 001: 3S -5.803540491 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.632 0.000 0.000 -400.632 :1S 002: 1S -152.083131511 Ry :2S 002: 2S -11.711783205 Ry :2PP002: 2P* -8.117201180 Ry :2P 002: 2P -8.049883214 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508562949 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 -2844.632599746 Ry :2S 004: 2S -451.616798953 Ry :2PP004: 2P* -425.831099250 Ry :2P 004: 2P -395.465749228 Ry :3S 004: 3S -95.621716446 Ry :3PP004: 3P* -84.755753108 Ry :3P 004: 3P -78.837272416 Ry :3DD004: 3D* -59.815422184 Ry :3D 004: 3D -58.549265033 Ry :4S 004: 4S -18.327863285 Ry :4PP004: 4P* -14.331074247 Ry :4P 004: 4P -13.073336803 Ry :4DD004: 4D* -6.524995730 Ry :4D 004: 4D -6.306892909 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.175249 0.000000 14883.142583 14889.317832 :RTO002: 2 12.236856 0.000000 2355.955394 2368.192250 :RTO003: 3 15.205416 0.000000 304.047004 319.252420 :RTO004: 4 321.395549 0.000000 350518.775255 350840.170803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022873 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000930 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0008974 for atom 1 spin 1) 0.0003792 :BIG check (qbig,qrms,qtot) 0.299D-03 0.360D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74024 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 6.14386 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.171D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.922D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.267D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.9594 Expected 0.0073 Next 0.1011 All 0.9590 :INFO : Bounds 0.102D+00 0.200D+00 0.990D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.116 RED 0.959 PRED 0.007 NEXT 0.101 :INFO : DMIXM and Projections 0.102D+00 0.101D+00 :DIRP : |BROYD|= 0.291D-02 |PRATT|= 0.360D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.979D-02 |PRATT|= 0.118D-02 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.772 0.000 0.000 43.772 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 43.772 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 43.772000000 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 -------- --------- :ITE362:362. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.41242 *10**21 V / m**2 V20 TOT/SRF= 1.22319 -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 -0.70621 0.00000 0.00000 -0.70621 0.00000 0.00000 0.00000 -0.70621 0.00000 0.00000 -0.70621 0.00000 0.00000 0.00000 1.41242 0.00000 0.00000 1.41242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33813E+00 :EFG002: EFG = -0.53901 *10**21 V / m**2 V20 TOT/SRF= -0.46680 -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 0.26950 0.00000 0.00000 0.26950 0.00000 0.00000 0.00000 0.26950 0.00000 0.00000 0.26950 0.00000 0.00000 0.00000 -0.53901 0.00000 0.00000 -0.53901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22624 *10**21 V / m**2 V20 TOT/SRF= 1.06196 -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 -0.61312 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 1.22624 0.00000 0.00000 1.22624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 0.99979 *10**21 V / m**2 V20 TOT/SRF= 0.86584 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49989 0.00000 0.00000 -0.49989 0.00000 0.00000 0.00000 -0.49989 0.00000 0.00000 -0.49989 0.00000 0.00000 0.00000 0.99979 0.00000 0.00000 0.99979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.015 0.000 0.000 447.015 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 917.860 0.000 0.000 917.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829977E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749163E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126964E-02 :DEN : DENSITY INTEGRALS = -15949.629467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22448 -0.84268 v5,v5c,v5x -1.20958 -0.39513 -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 0.35847 1.00361 -0.64514 v5,v5c,v5x 0.35847 1.00361 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170010 -3.3170010 -3.3118943 -3.3118943 -3.3020516 :EIG00006: -3.3009023 -1.6920687 -1.6746251 -0.7684763 -0.6609102 :EIG00011: -0.5037729 -0.5037729 -0.4789476 -0.4687448 -0.4687448 :EIG00016: -0.3802281 -0.2202588 -0.1127974 0.2688512 0.3089717 :EIG00021: 0.3140393 0.3301112 0.3301112 0.3445758 0.3445758 :EIG00026: 0.3574625 0.4022513 0.4069809 0.4069809 0.4516950 :EIG00031: 0.4516950 0.5191761 0.5518798 0.5822656 0.5868235 :EIG00036: 0.5868235 0.6065517 0.7365534 0.7879054 0.8012553 :EIG00041: 0.8012553 0.8121596 0.8758358 0.8795096 0.8886879 :EIG00046: 0.8886879 0.8982832 0.8982832 0.9000448 0.9017427 :EIG00051: 0.9101061 0.9101061 0.9147905 0.9188450 0.9234092 :EIG00056: 0.9234092 0.9544862 0.9732600 0.9995524 1.0322127 :EIG00061: 1.0551663 1.0894514 1.1237898 1.1237898 1.1243783 :EIG00066: 1.1297787 1.1297787 1.2247504 1.2978162 1.2978162 :EIG00071: 1.3101125 1.3894469 1.4506385 1.4506385 1.4804522 :EIG00076: 1.5034135 1.5181891 1.5726801 1.6782896 1.6782896 :EIG00081: 1.7022706 1.7505453 1.7505453 1.9065036 1.9473911 :EIG00086: 1.9473911 1.9628237 1.9911125 1.9911125 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383827 0.449668 2.00000000 :BAN00029: 29 0.402275 0.452511 2.00000000 :BAN00030: 30 0.424955 0.463695 2.00000000 :BAN00031: 31 0.451695 0.479571 2.00000000 :BAN00032: 32 0.466202 0.525144 2.00000000 :BAN00033: 33 0.492485 0.551880 2.00000000 :BAN00034: 34 0.494829 0.587221 1.99771712 :BAN00035: 35 0.523009 0.587221 1.99511278 :BAN00036: 36 0.532011 0.600363 1.77752991 :BAN00037: 37 0.551576 0.708661 0.12227961 :BAN00038: 38 0.553266 0.738228 0.10736058 :BAN00039: 39 0.629296 0.789151 0.00000000 :BAN00040: 40 0.629717 0.801255 0.00000000 :BAN00041: 41 0.792186 0.876263 0.00000000 :BAN00042: 42 0.812160 0.877564 0.00000000 :BAN00043: 43 0.856382 0.883603 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3505 6.3746 6.1168 0.0246 2.0955 4.2791 0.0000 1.2551 1.3118 1.0699 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3999 0.3155 0.4110 6.0269 0.5064 0.0195 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.520540 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6831 0.0995 0.0103 0.5627 1.1204 0.0000 0.0169 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0796 0.4110 1.6655 0.4114 0.0981 0.5001 0.0098 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.449836 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 1.4799 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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3933 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302068 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: 1.8918 5.0040 0.3808 0.1627 1.6676 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3486 0.3604 0.3457 0.1565 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.998375 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380370024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7500597295 = 26.1513996403 sum_i Sigma_oo(i)*n(i)/2= 81.7317532613 *n/2= 81.7771965475 :EORB -0.591978245392 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212095887 Ry :2S 001: 2S -59.139363782 Ry :2PP001: 2P* -50.841368342 Ry :2P 001: 2P -49.923961596 Ry :3S 001: 3S -5.803593937 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.131 0.000 0.000 -402.131 :1S 002: 1S -152.082920506 Ry :2S 002: 2S -11.711637437 Ry :2PP002: 2P* -8.117050043 Ry :2P 002: 2P -8.049732391 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508453183 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.199 0.000 0.000 -790.199 :1S 004: 1S -2844.632527017 Ry :2S 004: 2S -451.616726677 Ry :2PP004: 2P* -425.831026807 Ry :2P 004: 2P -395.465676838 Ry :3S 004: 3S -95.621645107 Ry :3PP004: 3P* -84.755681756 Ry :3P 004: 3P -78.837201028 Ry :3DD004: 3D* -59.815350770 Ry :3D 004: 3D -58.549193623 Ry :4S 004: 4S -18.327787885 Ry :4PP004: 4P* -14.330998574 Ry :4P 004: 4P -13.073260785 Ry :4DD004: 4D* -6.524918967 Ry :4D 004: 4D -6.306816030 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.176377 0.000000 14883.138723 14889.315100 :RTO002: 2 12.236122 0.000000 2355.954767 2368.190889 :RTO003: 3 15.205382 0.000000 304.047020 319.252401 :RTO004: 4 321.395341 0.000000 350518.777007 350840.172348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188947 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0000308 for atom 2 spin 1) 0.0000215 :BIG check (qbig,qrms,qtot) 0.103D-04 0.164D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73960 DISTAN 0.203D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.307D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.160D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.916D+00 :INFO : Block 4 0.187D+01 :INFO : Block 5 0.226D+01 :INFO : Dynamic rescale 0.286D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.1456 Expected 0.1011 Next 0.9959 All 0.0877 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.864 RED 0.146 PRED 0.101 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.631D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.101D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188838 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.526258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.884 0.000 0.000 44.884 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 44.884 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 44.884000000 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 -------- --------- :ITE363:363. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.41095 *10**21 V / m**2 V20 TOT/SRF= 1.22191 -0.07547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70547 0.00000 0.00000 -0.70547 0.00000 0.00000 0.00000 -0.70547 0.00000 0.00000 -0.70547 0.00000 0.00000 0.00000 1.41095 0.00000 0.00000 1.41095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53913 *10**21 V / m**2 V20 TOT/SRF= -0.46690 -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 0.26957 0.00000 0.00000 0.26957 0.00000 0.00000 0.00000 0.26957 0.00000 0.00000 0.26957 0.00000 0.00000 0.00000 -0.53913 0.00000 0.00000 -0.53913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22611 *10**21 V / m**2 V20 TOT/SRF= 1.06185 -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 -0.61306 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 1.22611 0.00000 0.00000 1.22611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 1.00024 *10**21 V / m**2 V20 TOT/SRF= 0.86623 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 -0.50012 0.00000 0.00000 -0.50012 0.00000 0.00000 0.00000 1.00024 0.00000 0.00000 1.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.061 0.000 0.000 447.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.925 0.000 0.000 917.925 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749165E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749165E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126959E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126959E-02 :DEN : DENSITY INTEGRALS = -15949.629537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22449 -0.84268 v5,v5c,v5x -1.20959 -0.39514 -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 0.35847 1.00361 -0.64514 v5,v5c,v5x 0.35847 1.00361 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170017 -3.3170017 -3.3118950 -3.3118950 -3.3020513 :EIG00006: -3.3009020 -1.6920674 -1.6746238 -0.7684740 -0.6609076 :EIG00011: -0.5037716 -0.5037716 -0.4789463 -0.4687435 -0.4687435 :EIG00016: -0.3802270 -0.2202624 -0.1128010 0.2688514 0.3089700 :EIG00021: 0.3140417 0.3301128 0.3301128 0.3445739 0.3445739 :EIG00026: 0.3574622 0.4022488 0.4069781 0.4069781 0.4516972 :EIG00031: 0.4516972 0.5191760 0.5518782 0.5822656 0.5868223 :EIG00036: 0.5868223 0.6065502 0.7365534 0.7879058 0.8012540 :EIG00041: 0.8012540 0.8121606 0.8758341 0.8795112 0.8886894 :EIG00046: 0.8886894 0.8982847 0.8982847 0.9000463 0.9017438 :EIG00051: 0.9101077 0.9101077 0.9147900 0.9188465 0.9234107 :EIG00056: 0.9234107 0.9544875 0.9732607 0.9995532 1.0322134 :EIG00061: 1.0551675 1.0894508 1.1237890 1.1237890 1.1243789 :EIG00066: 1.1297786 1.1297786 1.2247503 1.2978160 1.2978160 :EIG00071: 1.3101129 1.3894463 1.4506375 1.4506375 1.4804497 :EIG00076: 1.5034108 1.5181879 1.5726807 1.6782891 1.6782891 :EIG00081: 1.7022685 1.7505456 1.7505456 1.9065036 1.9473906 :EIG00086: 1.9473906 1.9628234 1.9911118 1.9911118 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449666 2.00000000 :BAN00029: 29 0.402273 0.452512 2.00000000 :BAN00030: 30 0.424955 0.463697 2.00000000 :BAN00031: 31 0.451697 0.479570 2.00000000 :BAN00032: 32 0.466201 0.525144 2.00000000 :BAN00033: 33 0.492485 0.551878 2.00000000 :BAN00034: 34 0.494828 0.587220 1.99771842 :BAN00035: 35 0.523008 0.587220 1.99511640 :BAN00036: 36 0.532010 0.600363 1.77751960 :BAN00037: 37 0.551575 0.708661 0.12228231 :BAN00038: 38 0.553265 0.738228 0.10736327 :BAN00039: 39 0.629295 0.789150 0.00000000 :BAN00040: 40 0.629716 0.801254 0.00000000 :BAN00041: 41 0.792185 0.876264 0.00000000 :BAN00042: 42 0.812161 0.877565 0.00000000 :BAN00043: 43 0.856383 0.883604 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.626245 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5619 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6647 0.4115 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400517 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418732 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3688 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304919 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446074 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987950 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384147454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212094733 Ry :2S 001: 2S -59.139362174 Ry :2PP001: 2P* -50.841366774 Ry :2P 001: 2P -49.923960026 Ry :3S 001: 3S -5.803594107 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.164 0.000 0.000 -402.164 :1S 002: 1S -152.082931586 Ry :2S 002: 2S -11.711645147 Ry :2PP002: 2P* -8.117058043 Ry :2P 002: 2P -8.049740377 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508448873 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.260 0.000 0.000 -790.260 :1S 004: 1S -2844.632524767 Ry :2S 004: 2S -451.616724244 Ry :2PP004: 2P* -425.831024405 Ry :2P 004: 2P -395.465674425 Ry :3S 004: 3S -95.621642634 Ry :3PP004: 3P* -84.755679281 Ry :3P 004: 3P -78.837198562 Ry :3DD004: 3D* -59.815348287 Ry :3D 004: 3D -58.549191141 Ry :4S 004: 4S -18.327785982 Ry :4PP004: 4P* -14.330996703 Ry :4P 004: 4P -13.073258956 Ry :4DD004: 4D* -6.524917210 Ry :4D 004: 4D -6.306814285 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174731 0.000000 14883.138732 14889.313463 :RTO002: 2 12.234436 0.000000 2355.954794 2368.189230 :RTO003: 3 15.205352 0.000000 304.047017 319.252369 :RTO004: 4 321.395224 0.000000 350518.776833 350840.172057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187319 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188838 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006849 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001210 :DIS : CHARGE DISTANCE ( 0.0011668 for atom 1 spin 1) 0.0005230 :BIG check (qbig,qrms,qtot) 0.389D-03 0.482D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73964 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.761D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.161D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.923D+00 :INFO : Block 4 0.189D+01 :INFO : Block 5 0.226D+01 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 18.2315 Expected 0.9959 Next 0.0503 All 19.8200 :INFO : Bounds 0.502D-01 0.200D+00 0.199D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 2.897 RED 18.231 PRED 0.996 NEXT 0.050 :INFO : DMIXM and Projections 0.502D-01 0.503D-01 :DIRP : |BROYD|= 0.345D-04 |PRATT|= 0.223D-03 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.555D-04 |PRATT|= 0.101D-02 ANGLE= 112.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.897 0.000 0.000 44.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.665 0.000 0.000 127.665 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.665 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.665000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.41159 *10**21 V / m**2 V20 TOT/SRF= 1.22247 -0.07546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70580 0.00000 0.00000 -0.70580 0.00000 0.00000 0.00000 -0.70580 0.00000 0.00000 -0.70580 0.00000 0.00000 0.00000 1.41159 0.00000 0.00000 1.41159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53921 *10**21 V / m**2 V20 TOT/SRF= -0.46697 -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 0.26960 0.00000 0.00000 0.26960 0.00000 0.00000 0.00000 0.26960 0.00000 0.00000 0.26960 0.00000 0.00000 0.00000 -0.53921 0.00000 0.00000 -0.53921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22618 *10**21 V / m**2 V20 TOT/SRF= 1.06190 -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 -0.61309 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 1.22618 0.00000 0.00000 1.22618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 1.00008 *10**21 V / m**2 V20 TOT/SRF= 0.86609 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50004 0.00000 0.00000 -0.50004 0.00000 0.00000 0.00000 -0.50004 0.00000 0.00000 -0.50004 0.00000 0.00000 0.00000 1.00008 0.00000 0.00000 1.00008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.046 0.000 0.000 447.046 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 917.889 0.000 0.000 917.889 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4627909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126960E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126960E-02 :DEN : DENSITY INTEGRALS = -15949.629567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22448 -0.84268 v5,v5c,v5x -1.20959 -0.39513 -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 0.35847 1.00361 -0.64514 v5,v5c,v5x 0.35847 1.00361 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170019 -3.3170019 -3.3118952 -3.3118952 -3.3020516 :EIG00006: -3.3009023 -1.6920676 -1.6746240 -0.7684747 -0.6609084 :EIG00011: -0.5037718 -0.5037718 -0.4789466 -0.4687437 -0.4687437 :EIG00016: -0.3802272 -0.2202608 -0.1127994 0.2688514 0.3089708 :EIG00021: 0.3140410 0.3301124 0.3301124 0.3445745 0.3445745 :EIG00026: 0.3574624 0.4022493 0.4069792 0.4069792 0.4516966 :EIG00031: 0.4516966 0.5191757 0.5518783 0.5822655 0.5868225 :EIG00036: 0.5868225 0.6065503 0.7365536 0.7879057 0.8012546 :EIG00041: 0.8012546 0.8121603 0.8758345 0.8795109 0.8886891 :EIG00046: 0.8886891 0.8982844 0.8982844 0.9000460 0.9017437 :EIG00051: 0.9101073 0.9101073 0.9147903 0.9188463 0.9234105 :EIG00056: 0.9234105 0.9544873 0.9732606 0.9995532 1.0322132 :EIG00061: 1.0551673 1.0894511 1.1237895 1.1237895 1.1243790 :EIG00066: 1.1297788 1.1297788 1.2247506 1.2978163 1.2978163 :EIG00071: 1.3101129 1.3894466 1.4506381 1.4506381 1.4804507 :EIG00076: 1.5034120 1.5181886 1.5726807 1.6782893 1.6782893 :EIG00081: 1.7022692 1.7505458 1.7505458 1.9065036 1.9473911 :EIG00086: 1.9473911 1.9628235 1.9911121 1.9911121 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449667 2.00000000 :BAN00029: 29 0.402273 0.452512 2.00000000 :BAN00030: 30 0.424955 0.463696 2.00000000 :BAN00031: 31 0.451697 0.479570 2.00000000 :BAN00032: 32 0.466201 0.525144 2.00000000 :BAN00033: 33 0.492485 0.551878 2.00000000 :BAN00034: 34 0.494828 0.587220 1.99771820 :BAN00035: 35 0.523008 0.587220 1.99511572 :BAN00036: 36 0.532011 0.600363 1.77752211 :BAN00037: 37 0.551575 0.708661 0.12228158 :BAN00038: 38 0.553265 0.738228 0.10736239 :BAN00039: 39 0.629295 0.789150 0.00000000 :BAN00040: 40 0.629716 0.801255 0.00000000 :BAN00041: 41 0.792186 0.876264 0.00000000 :BAN00042: 42 0.812160 0.877565 0.00000000 :BAN00043: 43 0.856383 0.883604 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.626190 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5619 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6647 0.4115 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400538 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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3688 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304912 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446074 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987948 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000003 :SUM : SUM OF EIGENVALUES = -40.384138235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212095220 Ry :2S 001: 2S -59.139362815 Ry :2PP001: 2P* -50.841367392 Ry :2P 001: 2P -49.923960645 Ry :3S 001: 3S -5.803594398 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.151 0.000 0.000 -402.151 :1S 002: 1S -152.082925242 Ry :2S 002: 2S -11.711640681 Ry :2PP002: 2P* -8.117053416 Ry :2P 002: 2P -8.049735758 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508450539 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.227 0.000 0.000 -790.227 :1S 004: 1S -2844.632525321 Ry :2S 004: 2S -451.616724918 Ry :2PP004: 2P* -425.831025058 Ry :2P 004: 2P -395.465675086 Ry :3S 004: 3S -95.621643364 Ry :3PP004: 3P* -84.755680011 Ry :3P 004: 3P -78.837199288 Ry :3DD004: 3D* -59.815349018 Ry :3D 004: 3D -58.549191872 Ry :4S 004: 4S -18.327786441 Ry :4PP004: 4P* -14.330997146 Ry :4P 004: 4P -13.073259378 Ry :4DD004: 4D* -6.524917598 Ry :4D 004: 4D -6.306814667 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174735 0.000000 14883.138715 14889.313450 :RTO002: 2 12.234421 0.000000 2355.954779 2368.189200 :RTO003: 3 15.205355 0.000000 304.047019 319.252373 :RTO004: 4 321.395223 0.000000 350518.776917 350840.172140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9017815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187336 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98946 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001216 :DIS : CHARGE DISTANCE ( 0.0011741 for atom 1 spin 1) 0.0005263 :BIG check (qbig,qrms,qtot) 0.391D-03 0.486D-03 0.526D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73962 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.763D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.163D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.930D+00 :INFO : Block 4 0.192D+01 :INFO : Block 5 0.225D+01 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 1.0029 Expected 0.0503 Next 0.0334 All 1.0032 :INFO : Bounds 0.500D-01 0.200D+00 0.299D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 2.931 RED 1.003 PRED 0.050 NEXT 0.033 :INFO : DMIXM and Projections 0.500D-01 0.334D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.226D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.101D-02 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025383 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188864 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522865 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.895 0.000 0.000 44.895 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.662 0.000 0.000 127.662 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.895 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.662 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.662000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40856 *10**21 V / m**2 V20 TOT/SRF= 1.21985 -0.07550 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70428 0.00000 0.00000 -0.70428 0.00000 0.00000 0.00000 -0.70428 0.00000 0.00000 -0.70428 0.00000 0.00000 0.00000 1.40856 0.00000 0.00000 1.40856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53755 *10**21 V / m**2 V20 TOT/SRF= -0.46553 -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 0.26877 0.00000 0.00000 0.26877 0.00000 0.00000 0.00000 0.26877 0.00000 0.00000 0.26877 0.00000 0.00000 0.00000 -0.53755 0.00000 0.00000 -0.53755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22583 *10**21 V / m**2 V20 TOT/SRF= 1.06160 -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 -0.61291 0.00000 0.00000 -0.61291 0.00000 0.00000 0.00000 -0.61291 0.00000 0.00000 -0.61291 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 = 0.10366E+00 :EFG004: EFG = 1.00034 *10**21 V / m**2 V20 TOT/SRF= 0.86632 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50017 0.00000 0.00000 -0.50017 0.00000 0.00000 0.00000 -0.50017 0.00000 0.00000 -0.50017 0.00000 0.00000 0.00000 1.00034 0.00000 0.00000 1.00034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.035 0.000 0.000 447.035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.132 0.000 0.000 918.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4628682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829958E-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 0.4126966E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126966E-02 :DEN : DENSITY INTEGRALS = -15949.628799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22448 -0.84268 v5,v5c,v5x -1.20959 -0.39513 -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 0.35847 1.00361 -0.64514 v5,v5c,v5x 0.35847 1.00361 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169988 -3.3169988 -3.3118920 -3.3118920 -3.3020510 :EIG00006: -3.3009017 -1.6920697 -1.6746260 -0.7684751 -0.6609089 :EIG00011: -0.5037743 -0.5037743 -0.4789473 -0.4687461 -0.4687461 :EIG00016: -0.3802284 -0.2202665 -0.1128075 0.2688497 0.3089666 :EIG00021: 0.3140401 0.3301112 0.3301112 0.3445730 0.3445730 :EIG00026: 0.3574617 0.4022511 0.4069755 0.4069755 0.4516958 :EIG00031: 0.4516958 0.5191790 0.5518816 0.5822656 0.5868235 :EIG00036: 0.5868235 0.6065529 0.7365508 0.7879053 0.8012507 :EIG00041: 0.8012507 0.8121604 0.8758358 0.8795089 0.8886871 :EIG00046: 0.8886871 0.8982837 0.8982837 0.9000447 0.9017416 :EIG00051: 0.9101064 0.9101064 0.9147896 0.9188445 0.9234084 :EIG00056: 0.9234084 0.9544850 0.9732591 0.9995501 1.0322127 :EIG00061: 1.0551645 1.0894495 1.1237867 1.1237867 1.1243757 :EIG00066: 1.1297773 1.1297773 1.2247477 1.2978133 1.2978133 :EIG00071: 1.3101119 1.3894456 1.4506340 1.4506340 1.4804474 :EIG00076: 1.5034075 1.5181843 1.5726780 1.6782890 1.6782890 :EIG00081: 1.7022689 1.7505422 1.7505422 1.9065039 1.9473867 :EIG00086: 1.9473867 1.9628235 1.9911111 1.9911111 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383824 0.449667 2.00000000 :BAN00029: 29 0.402275 0.452512 2.00000000 :BAN00030: 30 0.424955 0.463696 2.00000000 :BAN00031: 31 0.451696 0.479572 2.00000000 :BAN00032: 32 0.466203 0.525147 2.00000000 :BAN00033: 33 0.492483 0.551882 2.00000000 :BAN00034: 34 0.494830 0.587221 1.99771588 :BAN00035: 35 0.523011 0.587221 1.99511007 :BAN00036: 36 0.532011 0.600362 1.77753312 :BAN00037: 37 0.551577 0.708660 0.12227909 :BAN00038: 38 0.553267 0.738225 0.10736184 :BAN00039: 39 0.629296 0.789148 0.00000000 :BAN00040: 40 0.629717 0.801251 0.00000000 :BAN00041: 41 0.792182 0.876262 0.00000000 :BAN00042: 42 0.812160 0.877563 0.00000000 :BAN00043: 43 0.856382 0.883603 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.625446 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4115 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400608 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418729 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304923 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446076 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987709 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384203461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212100100 Ry :2S 001: 2S -59.139366446 Ry :2PP001: 2P* -50.841371342 Ry :2P 001: 2P -49.923964567 Ry :3S 001: 3S -5.803592281 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.168 0.000 0.000 -402.168 :1S 002: 1S -152.082969288 Ry :2S 002: 2S -11.711671423 Ry :2PP002: 2P* -8.117085294 Ry :2P 002: 2P -8.049767577 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508445927 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.456 0.000 0.000 -790.456 :1S 004: 1S -2844.632525160 Ry :2S 004: 2S -451.616723997 Ry :2PP004: 2P* -425.831024277 Ry :2P 004: 2P -395.465674255 Ry :3S 004: 3S -95.621642001 Ry :3PP004: 3P* -84.755678658 Ry :3P 004: 3P -78.837197949 Ry :3DD004: 3D* -59.815347661 Ry :3D 004: 3D -58.549190514 Ry :4S 004: 4S -18.327786801 Ry :4PP004: 4P* -14.330997608 Ry :4P 004: 4P -13.073259974 Ry :4DD004: 4D* -6.524918424 Ry :4D 004: 4D -6.306815533 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174681 0.000000 14883.138991 14889.313671 :RTO002: 2 12.234536 0.000000 2355.954890 2368.189426 :RTO003: 3 15.205340 0.000000 304.047010 319.252351 :RTO004: 4 321.395235 0.000000 350518.776338 350840.171573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187287 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432722 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8706986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025383 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188864 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001246 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001155 :DIS : CHARGE DISTANCE ( 0.0011243 for atom 1 spin 1) 0.0004995 :BIG check (qbig,qrms,qtot) 0.375D-03 0.460D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73978 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.740D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.164D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.940D+00 :INFO : Block 4 0.193D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 0.9648 Expected 0.0334 Next 0.0224 All 0.9688 :INFO : Bounds 0.517D-01 0.200D+00 0.446D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 2.967 RED 0.965 PRED 0.033 NEXT 0.022 :INFO : DMIXM and Projections 0.517D-01 0.224D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.226D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.101D-02 ANGLE= 104.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188874 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522860 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.867 0.000 0.000 44.867 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 44.867 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 44.867000000 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 -------- --------- :ITE366:366. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51676E+00 :EFG001: EFG = 1.40527 *10**21 V / m**2 V20 TOT/SRF= 1.21700 -0.07554 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70264 0.00000 0.00000 -0.70264 0.00000 0.00000 0.00000 -0.70264 0.00000 0.00000 -0.70264 0.00000 0.00000 0.00000 1.40527 0.00000 0.00000 1.40527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53796 *10**21 V / m**2 V20 TOT/SRF= -0.46588 -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 0.26898 0.00000 0.00000 0.26898 0.00000 0.00000 0.00000 0.26898 0.00000 0.00000 0.26898 0.00000 0.00000 0.00000 -0.53796 0.00000 0.00000 -0.53796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66560E+00 :EFG003: EFG = 1.22554 *10**21 V / m**2 V20 TOT/SRF= 1.06135 -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 -0.61277 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 = 0.10366E+00 :EFG004: EFG = 1.00166 *10**21 V / m**2 V20 TOT/SRF= 0.86746 0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 1.00166 0.00000 0.00000 1.00166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.139 0.000 0.000 447.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.288 0.000 0.000 918.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126946E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126946E-02 :DEN : DENSITY INTEGRALS = -15949.628791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22449 -0.39515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61819 0.22449 -0.84268 v5,v5c,v5x -1.20960 -0.39515 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3170003 -3.3170003 -3.3118935 -3.3118935 -3.3020514 :EIG00006: -3.3009021 -1.6920684 -1.6746248 -0.7684728 -0.6609064 :EIG00011: -0.5037730 -0.5037730 -0.4789459 -0.4687449 -0.4687449 :EIG00016: -0.3802275 -0.2202724 -0.1128125 0.2688495 0.3089642 :EIG00021: 0.3140427 0.3301127 0.3301127 0.3445696 0.3445696 :EIG00026: 0.3574606 0.4022463 0.4069708 0.4069708 0.4516978 :EIG00031: 0.4516978 0.5191781 0.5518785 0.5822656 0.5868210 :EIG00036: 0.5868210 0.6065501 0.7365510 0.7879056 0.8012489 :EIG00041: 0.8012489 0.8121617 0.8758332 0.8795103 0.8886885 :EIG00046: 0.8886885 0.8982852 0.8982852 0.9000461 0.9017427 :EIG00051: 0.9101078 0.9101078 0.9147886 0.9188460 0.9234096 :EIG00056: 0.9234096 0.9544868 0.9732589 0.9995511 1.0322132 :EIG00061: 1.0551660 1.0894477 1.1237852 1.1237852 1.1243769 :EIG00066: 1.1297766 1.1297766 1.2247475 1.2978130 1.2978130 :EIG00071: 1.3101119 1.3894448 1.4506323 1.4506323 1.4804435 :EIG00076: 1.5034033 1.5181833 1.5726793 1.6782876 1.6782876 :EIG00081: 1.7022654 1.7505424 1.7505424 1.9065037 1.9473861 :EIG00086: 1.9473861 1.9628230 1.9911097 1.9911097 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383821 0.449664 2.00000000 :BAN00029: 29 0.402270 0.452512 2.00000000 :BAN00030: 30 0.424953 0.463698 2.00000000 :BAN00031: 31 0.451698 0.479568 2.00000000 :BAN00032: 32 0.466201 0.525146 2.00000000 :BAN00033: 33 0.492482 0.551879 2.00000000 :BAN00034: 34 0.494828 0.587219 1.99771908 :BAN00035: 35 0.523008 0.587219 1.99511892 :BAN00036: 36 0.532009 0.600362 1.77751241 :BAN00037: 37 0.551574 0.708659 0.12228362 :BAN00038: 38 0.553265 0.738225 0.10736597 :BAN00039: 39 0.629293 0.789147 0.00000000 :BAN00040: 40 0.629714 0.801249 0.00000000 :BAN00041: 41 0.792180 0.876263 0.00000000 :BAN00042: 42 0.812162 0.877565 0.00000000 :BAN00043: 43 0.856383 0.883604 0.00000000 Energy to separate low and high energystates: 0.16564 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.625454 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4115 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400428 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418725 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304943 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-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 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987832 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384258332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212098340 Ry :2S 001: 2S -59.139363593 Ry :2PP001: 2P* -50.841368596 Ry :2P 001: 2P -49.923961814 Ry :3S 001: 3S -5.803593018 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.241 0.000 0.000 -402.241 :1S 002: 1S -152.082982953 Ry :2S 002: 2S -11.711680441 Ry :2PP002: 2P* -8.117094726 Ry :2P 002: 2P -8.049776989 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508441728 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.598 0.000 0.000 -790.598 :1S 004: 1S -2844.632523615 Ry :2S 004: 2S -451.616721874 Ry :2PP004: 2P* -425.831022259 Ry :2P 004: 2P -395.465672199 Ry :3S 004: 3S -95.621639470 Ry :3PP004: 3P* -84.755676141 Ry :3P 004: 3P -78.837195432 Ry :3DD004: 3D* -59.815345151 Ry :3D 004: 3D -58.549188000 Ry :4S 004: 4S -18.327785081 Ry :4PP004: 4P* -14.330995939 Ry :4P 004: 4P -13.073258370 Ry :4DD004: 4D* -6.524916923 Ry :4D 004: 4D -6.306814050 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174700 0.000000 14883.139019 14889.313719 :RTO002: 2 12.234560 0.000000 2355.954923 2368.189483 :RTO003: 3 15.205335 0.000000 304.047007 319.252342 :RTO004: 4 321.395245 0.000000 350518.776031 350840.171276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018360 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188874 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001282 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001142 :DIS : CHARGE DISTANCE ( 0.0011275 for atom 1 spin 1) 0.0004992 :BIG check (qbig,qrms,qtot) 0.376D-03 0.460D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73986 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.742D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.166D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.950D+00 :INFO : Block 4 0.194D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0055 Expected 0.0224 Next 0.0111 All 1.0024 :INFO : Bounds 0.515D-01 0.200D+00 0.897D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.006 RED 1.005 PRED 0.022 NEXT 0.011 :INFO : DMIXM and Projections 0.515D-01 0.111D-01 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.231D-03 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.101D-02 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188845 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.898 0.000 0.000 44.898 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.690 0.000 0.000 127.690 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 44.898 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.690 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 44.898000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.690000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40227 *10**21 V / m**2 V20 TOT/SRF= 1.21440 -0.07556 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70114 0.00000 0.00000 -0.70114 0.00000 0.00000 0.00000 -0.70114 0.00000 0.00000 -0.70114 0.00000 0.00000 0.00000 1.40227 0.00000 0.00000 1.40227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53739 *10**21 V / m**2 V20 TOT/SRF= -0.46540 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26870 0.00000 0.00000 0.26870 0.00000 0.00000 0.00000 0.26870 0.00000 0.00000 0.26870 0.00000 0.00000 0.00000 -0.53739 0.00000 0.00000 -0.53739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22521 *10**21 V / m**2 V20 TOT/SRF= 1.06107 -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 -0.61261 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 1.22521 0.00000 0.00000 1.22521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10365E+00 :EFG004: EFG = 1.00290 *10**21 V / m**2 V20 TOT/SRF= 0.86853 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50145 0.00000 0.00000 -0.50145 0.00000 0.00000 0.00000 -0.50145 0.00000 0.00000 -0.50145 0.00000 0.00000 0.00000 1.00290 0.00000 0.00000 1.00290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.088 0.000 0.000 447.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.506 0.000 0.000 918.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749182E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126917E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126917E-02 :DEN : DENSITY INTEGRALS = -15949.627969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20960 -0.39514 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169953 -3.3169953 -3.3118886 -3.3118886 -3.3020514 :EIG00006: -3.3009021 -1.6920757 -1.6746319 -0.7684823 -0.6609179 :EIG00011: -0.5037805 -0.5037805 -0.4789515 -0.4687521 -0.4687521 :EIG00016: -0.3802334 -0.2202675 -0.1128072 0.2688471 0.3089674 :EIG00021: 0.3140329 0.3301042 0.3301042 0.3445733 0.3445733 :EIG00026: 0.3574597 0.4022521 0.4069745 0.4069745 0.4516876 :EIG00031: 0.4516876 0.5191810 0.5518848 0.5822675 0.5868244 :EIG00036: 0.5868244 0.6065553 0.7365506 0.7879036 0.8012511 :EIG00041: 0.8012511 0.8121585 0.8758392 0.8795022 0.8886811 :EIG00046: 0.8886811 0.8982789 0.8982789 0.9000393 0.9017375 :EIG00051: 0.9101011 0.9101011 0.9147893 0.9188393 0.9234020 :EIG00056: 0.9234020 0.9544809 0.9732537 0.9995462 1.0322096 :EIG00061: 1.0551597 1.0894460 1.1237848 1.1237848 1.1243740 :EIG00066: 1.1297740 1.1297740 1.2247460 1.2978109 1.2978109 :EIG00071: 1.3101083 1.3894462 1.4506321 1.4506321 1.4804472 :EIG00076: 1.5034067 1.5181862 1.5726769 1.6782880 1.6782880 :EIG00081: 1.7022702 1.7505386 1.7505386 1.9065041 1.9473851 :EIG00086: 1.9473851 1.9628237 1.9911104 1.9911104 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449667 2.00000000 :BAN00029: 29 0.402276 0.452506 2.00000000 :BAN00030: 30 0.424952 0.463689 2.00000000 :BAN00031: 31 0.451688 0.479573 2.00000000 :BAN00032: 32 0.466204 0.525149 2.00000000 :BAN00033: 33 0.492484 0.551885 2.00000000 :BAN00034: 34 0.494832 0.587222 1.99771720 :BAN00035: 35 0.523013 0.587222 1.99511412 :BAN00036: 36 0.532012 0.600364 1.77752825 :BAN00037: 37 0.551579 0.708661 0.12227879 :BAN00038: 38 0.553269 0.738225 0.10736165 :BAN00039: 39 0.629297 0.789148 0.00000000 :BAN00040: 40 0.629718 0.801251 0.00000000 :BAN00041: 41 0.792182 0.876256 0.00000000 :BAN00042: 42 0.812158 0.877558 0.00000000 :BAN00043: 43 0.856379 0.883598 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.624141 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4114 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400323 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418742 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304910 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446079 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3481 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987560 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384368326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212104370 Ry :2S 001: 2S -59.139367118 Ry :2PP001: 2P* -50.841372584 Ry :2P 001: 2P -49.923965761 Ry :3S 001: 3S -5.803590021 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.215 0.000 0.000 -402.215 :1S 002: 1S -152.082978923 Ry :2S 002: 2S -11.711674887 Ry :2PP002: 2P* -8.117089343 Ry :2P 002: 2P -8.049771599 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508456322 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 -2844.632532426 Ry :2S 004: 2S -451.616729812 Ry :2PP004: 2P* -425.831030371 Ry :2P 004: 2P -395.465680250 Ry :3S 004: 3S -95.621646412 Ry :3PP004: 3P* -84.755683126 Ry :3P 004: 3P -78.837202389 Ry :3DD004: 3D* -59.815352194 Ry :3D 004: 3D -58.549195028 Ry :4S 004: 4S -18.327792327 Ry :4PP004: 4P* -14.331003221 Ry :4P 004: 4P -13.073265696 Ry :4DD004: 4D* -6.524924312 Ry :4D 004: 4D -6.306821450 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174682 0.000000 14883.139280 14889.313962 :RTO002: 2 12.234533 0.000000 2355.954926 2368.189459 :RTO003: 3 15.205355 0.000000 304.047008 319.252363 :RTO004: 4 321.395307 0.000000 350518.775678 350840.170985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187419 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188845 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001083 :DIS : CHARGE DISTANCE ( 0.0011148 for atom 1 spin 1) 0.0004937 :BIG check (qbig,qrms,qtot) 0.372D-03 0.458D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74001 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.735D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.167D+01 :INFO : Block 2 0.568D+00 :INFO : Block 3 0.960D+00 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9918 Expected 0.0111 Next 0.0109 All 0.9915 :INFO : Bounds 0.520D-01 0.200D+00 0.914D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.044 RED 0.992 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.520D-01 0.109D-01 :DIRP : |BROYD|= 0.212D-04 |PRATT|= 0.234D-03 ANGLE= 113.4 DEGREES :DIRB : |BROYD|= 0.476D-04 |PRATT|= 0.101D-02 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188847 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.873 0.000 0.000 44.873 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 44.873 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 44.873000000 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 -------- --------- :ITE368:368. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40249 *10**21 V / m**2 V20 TOT/SRF= 1.21459 -0.07556 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70125 0.00000 0.00000 -0.70125 0.00000 0.00000 0.00000 -0.70125 0.00000 0.00000 -0.70125 0.00000 0.00000 0.00000 1.40249 0.00000 0.00000 1.40249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53752 *10**21 V / m**2 V20 TOT/SRF= -0.46550 -0.04984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26876 0.00000 0.00000 0.26876 0.00000 0.00000 0.00000 0.26876 0.00000 0.00000 0.26876 0.00000 0.00000 0.00000 -0.53752 0.00000 0.00000 -0.53752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22524 *10**21 V / m**2 V20 TOT/SRF= 1.06109 -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 -0.61262 0.00000 0.00000 -0.61262 0.00000 0.00000 0.00000 -0.61262 0.00000 0.00000 -0.61262 0.00000 0.00000 0.00000 1.22524 0.00000 0.00000 1.22524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 1.00281 *10**21 V / m**2 V20 TOT/SRF= 0.86846 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50140 0.00000 0.00000 -0.50140 0.00000 0.00000 0.00000 -0.50140 0.00000 0.00000 -0.50140 0.00000 0.00000 0.00000 1.00281 0.00000 0.00000 1.00281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.101 0.000 0.000 447.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.498 0.000 0.000 918.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749183E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126919E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126919E-02 :DEN : DENSITY INTEGRALS = -15949.628062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20960 -0.39515 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169960 -3.3169960 -3.3118892 -3.3118892 -3.3020513 :EIG00006: -3.3009020 -1.6920748 -1.6746310 -0.7684812 -0.6609166 :EIG00011: -0.5037796 -0.5037796 -0.4789508 -0.4687512 -0.4687512 :EIG00016: -0.3802328 -0.2202684 -0.1128080 0.2688473 0.3089670 :EIG00021: 0.3140340 0.3301051 0.3301051 0.3445727 0.3445727 :EIG00026: 0.3574597 0.4022512 0.4069739 0.4069739 0.4516887 :EIG00031: 0.4516887 0.5191807 0.5518839 0.5822674 0.5868239 :EIG00036: 0.5868239 0.6065546 0.7365507 0.7879039 0.8012509 :EIG00041: 0.8012509 0.8121589 0.8758384 0.8795031 0.8886820 :EIG00046: 0.8886820 0.8982797 0.8982797 0.9000401 0.9017382 :EIG00051: 0.9101019 0.9101019 0.9147892 0.9188401 0.9234029 :EIG00056: 0.9234029 0.9544817 0.9732543 0.9995468 1.0322100 :EIG00061: 1.0551605 1.0894461 1.1237847 1.1237847 1.1243744 :EIG00066: 1.1297742 1.1297742 1.2247461 1.2978111 1.2978111 :EIG00071: 1.3101087 1.3894460 1.4506321 1.4506321 1.4804467 :EIG00076: 1.5034062 1.5181859 1.5726773 1.6782879 1.6782879 :EIG00081: 1.7022694 1.7505390 1.7505390 1.9065040 1.9473852 :EIG00086: 1.9473852 1.9628236 1.9911102 1.9911102 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449666 2.00000000 :BAN00029: 29 0.402275 0.452507 2.00000000 :BAN00030: 30 0.424952 0.463690 2.00000000 :BAN00031: 31 0.451689 0.479572 2.00000000 :BAN00032: 32 0.466204 0.525149 2.00000000 :BAN00033: 33 0.492484 0.551884 2.00000000 :BAN00034: 34 0.494831 0.587222 1.99771764 :BAN00035: 35 0.523012 0.587222 1.99511527 :BAN00036: 36 0.532012 0.600364 1.77752474 :BAN00037: 37 0.551578 0.708661 0.12227979 :BAN00038: 38 0.553268 0.738225 0.10736256 :BAN00039: 39 0.629297 0.789148 0.00000000 :BAN00040: 40 0.629717 0.801251 0.00000000 :BAN00041: 41 0.792182 0.876257 0.00000000 :BAN00042: 42 0.812159 0.877559 0.00000000 :BAN00043: 43 0.856379 0.883599 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.624335 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4114 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400324 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418740 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304913 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446078 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987608 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384359987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212103371 Ry :2S 001: 2S -59.139366378 Ry :2PP001: 2P* -50.841371789 Ry :2P 001: 2P -49.923964971 Ry :3S 001: 3S -5.803590367 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.223 0.000 0.000 -402.223 :1S 002: 1S -152.082979670 Ry :2S 002: 2S -11.711675663 Ry :2PP002: 2P* -8.117090112 Ry :2P 002: 2P -8.049772368 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508454818 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.783 0.000 0.000 -790.783 :1S 004: 1S -2844.632531443 Ry :2S 004: 2S -451.616728904 Ry :2PP004: 2P* -425.831029447 Ry :2P 004: 2P -395.465679331 Ry :3S 004: 3S -95.621645600 Ry :3PP004: 3P* -84.755682309 Ry :3P 004: 3P -78.837201575 Ry :3DD004: 3D* -59.815351371 Ry :3D 004: 3D -58.549194207 Ry :4S 004: 4S -18.327791488 Ry :4PP004: 4P* -14.331002378 Ry :4P 004: 4P -13.073264849 Ry :4DD004: 4D* -6.524923457 Ry :4D 004: 4D -6.306820594 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174686 0.000000 14883.139248 14889.313934 :RTO002: 2 12.234536 0.000000 2355.954927 2368.189463 :RTO003: 3 15.205353 0.000000 304.047008 319.252361 :RTO004: 4 321.395300 0.000000 350518.775715 350840.171015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187403 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001123 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001090 :DIS : CHARGE DISTANCE ( 0.0011169 for atom 1 spin 1) 0.0004945 :BIG check (qbig,qrms,qtot) 0.372D-03 0.458D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73999 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.736D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.169D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.970D+00 :INFO : Block 4 0.200D+01 :INFO : Block 5 0.221D+01 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0019 Expected 0.0109 Next 0.0088 All 1.0017 :INFO : Bounds 0.519D-01 0.200D+00 0.114D+02 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.084 RED 1.002 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.519D-01 0.875D-02 :DIRP : |BROYD|= 0.296D-04 |PRATT|= 0.237D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.850D-04 |PRATT|= 0.101D-02 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.878 0.000 0.000 44.878 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 44.878 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 44.878000000 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 -------- --------- :ITE369:369. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51677E+00 :EFG001: EFG = 1.40225 *10**21 V / m**2 V20 TOT/SRF= 1.21438 -0.07555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70112 0.00000 0.00000 -0.70112 0.00000 0.00000 0.00000 -0.70112 0.00000 0.00000 -0.70112 0.00000 0.00000 0.00000 1.40225 0.00000 0.00000 1.40225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.53730 *10**21 V / m**2 V20 TOT/SRF= -0.46531 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26865 0.00000 0.00000 0.26865 0.00000 0.00000 0.00000 0.26865 0.00000 0.00000 0.26865 0.00000 0.00000 0.00000 -0.53730 0.00000 0.00000 -0.53730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22521 *10**21 V / m**2 V20 TOT/SRF= 1.06106 -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 -0.61261 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 1.22521 0.00000 0.00000 1.22521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10366E+00 :EFG004: EFG = 1.00298 *10**21 V / m**2 V20 TOT/SRF= 0.86860 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50149 0.00000 0.00000 -0.50149 0.00000 0.00000 0.00000 -0.50149 0.00000 0.00000 -0.50149 0.00000 0.00000 0.00000 1.00298 0.00000 0.00000 1.00298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.079 0.000 0.000 447.079 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 918.378 0.000 0.000 918.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4629939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749179E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749179E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126914E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126914E-02 :DEN : DENSITY INTEGRALS = -15949.628186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20960 -0.39514 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169955 -3.3169955 -3.3118887 -3.3118887 -3.3020522 :EIG00006: -3.3009029 -1.6920744 -1.6746307 -0.7684799 -0.6609146 :EIG00011: -0.5037791 -0.5037791 -0.4789505 -0.4687509 -0.4687509 :EIG00016: -0.3802320 -0.2202680 -0.1128080 0.2688482 0.3089666 :EIG00021: 0.3140355 0.3301065 0.3301065 0.3445726 0.3445726 :EIG00026: 0.3574606 0.4022519 0.4069740 0.4069740 0.4516905 :EIG00031: 0.4516905 0.5191801 0.5518847 0.5822668 0.5868238 :EIG00036: 0.5868238 0.6065552 0.7365506 0.7879036 0.8012504 :EIG00041: 0.8012504 0.8121588 0.8758390 0.8795040 0.8886826 :EIG00046: 0.8886826 0.8982801 0.8982801 0.9000405 0.9017385 :EIG00051: 0.9101024 0.9101024 0.9147892 0.9188407 0.9234036 :EIG00056: 0.9234036 0.9544817 0.9732548 0.9995471 1.0322104 :EIG00061: 1.0551608 1.0894464 1.1237849 1.1237849 1.1243745 :EIG00066: 1.1297747 1.1297747 1.2247466 1.2978113 1.2978113 :EIG00071: 1.3101090 1.3894462 1.4506322 1.4506322 1.4804466 :EIG00076: 1.5034059 1.5181857 1.5726774 1.6782880 1.6782880 :EIG00081: 1.7022700 1.7505395 1.7505395 1.9065039 1.9473853 :EIG00086: 1.9473853 1.9628239 1.9911102 1.9911102 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449667 2.00000000 :BAN00029: 29 0.402276 0.452508 2.00000000 :BAN00030: 30 0.424953 0.463691 2.00000000 :BAN00031: 31 0.451690 0.479573 2.00000000 :BAN00032: 32 0.466203 0.525148 2.00000000 :BAN00033: 33 0.492484 0.551885 2.00000000 :BAN00034: 34 0.494831 0.587221 1.99771707 :BAN00035: 35 0.523012 0.587221 1.99511387 :BAN00036: 36 0.532012 0.600363 1.77753059 :BAN00037: 37 0.551579 0.708661 0.12227785 :BAN00038: 38 0.553269 0.738225 0.10736062 :BAN00039: 39 0.629297 0.789148 0.00000000 :BAN00040: 40 0.629718 0.801250 0.00000000 :BAN00041: 41 0.792182 0.876257 0.00000000 :BAN00042: 42 0.812159 0.877560 0.00000000 :BAN00043: 43 0.856379 0.883599 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0286 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.623974 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4114 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400338 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418736 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304929 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446079 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3482 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384326104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212104307 Ry :2S 001: 2S -59.139367162 Ry :2PP001: 2P* -50.841372610 Ry :2P 001: 2P -49.923965788 Ry :3S 001: 3S -5.803590368 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.209 0.000 0.000 -402.209 :1S 002: 1S -152.082979237 Ry :2S 002: 2S -11.711675706 Ry :2PP002: 2P* -8.117090121 Ry :2P 002: 2P -8.049772379 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508451450 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.680 0.000 0.000 -790.680 :1S 004: 1S -2844.632530315 Ry :2S 004: 2S -451.616727801 Ry :2PP004: 2P* -425.831028342 Ry :2P 004: 2P -395.465678227 Ry :3S 004: 3S -95.621644511 Ry :3PP004: 3P* -84.755681219 Ry :3P 004: 3P -78.837200488 Ry :3DD004: 3D* -59.815350280 Ry :3D 004: 3D -58.549193117 Ry :4S 004: 4S -18.327790586 Ry :4PP004: 4P* -14.331001490 Ry :4P 004: 4P -13.073263978 Ry :4DD004: 4D* -6.524922627 Ry :4D 004: 4D -6.306819770 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174685 0.000000 14883.139244 14889.313928 :RTO002: 2 12.234537 0.000000 2355.954919 2368.189456 :RTO003: 3 15.205347 0.000000 304.047007 319.252353 :RTO004: 4 321.395300 0.000000 350518.775639 350840.170939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188860 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001080 :DIS : CHARGE DISTANCE ( 0.0011148 for atom 1 spin 1) 0.0004948 :BIG check (qbig,qrms,qtot) 0.372D-03 0.458D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74002 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.734D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.981D+00 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.221D+01 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9961 Expected 0.0088 Next 0.0077 All 0.9964 :INFO : Bounds 0.521D-01 0.200D+00 0.129D+02 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.125 RED 0.996 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.521D-01 0.773D-02 :DIRP : |BROYD|= 0.472D-04 |PRATT|= 0.240D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.101D-02 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188866 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.870 0.000 0.000 44.870 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 44.870 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 44.870000000 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 -------- --------- :ITE370:370. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51678E+00 :EFG001: EFG = 1.40225 *10**21 V / m**2 V20 TOT/SRF= 1.21439 -0.07555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70113 0.00000 0.00000 -0.70113 0.00000 0.00000 0.00000 -0.70113 0.00000 0.00000 -0.70113 0.00000 0.00000 0.00000 1.40225 0.00000 0.00000 1.40225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53682 *10**21 V / m**2 V20 TOT/SRF= -0.46490 -0.04985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26841 0.00000 0.00000 0.26841 0.00000 0.00000 0.00000 0.26841 0.00000 0.00000 0.26841 0.00000 0.00000 0.00000 -0.53682 0.00000 0.00000 -0.53682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22520 *10**21 V / m**2 V20 TOT/SRF= 1.06105 -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 -0.61260 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 = 0.10365E+00 :EFG004: EFG = 1.00301 *10**21 V / m**2 V20 TOT/SRF= 0.86863 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50151 0.00000 0.00000 -0.50151 0.00000 0.00000 0.00000 -0.50151 0.00000 0.00000 -0.50151 0.00000 0.00000 0.00000 1.00301 0.00000 0.00000 1.00301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.026 0.000 0.000 447.026 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 918.253 0.000 0.000 918.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126909E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126909E-02 :DEN : DENSITY INTEGRALS = -15949.628298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20959 -0.39514 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169925 -3.3169925 -3.3118857 -3.3118857 -3.3020514 :EIG00006: -3.3009021 -1.6920750 -1.6746313 -0.7684802 -0.6609146 :EIG00011: -0.5037798 -0.5037798 -0.4789511 -0.4687516 -0.4687516 :EIG00016: -0.3802321 -0.2202660 -0.1128067 0.2688488 0.3089673 :EIG00021: 0.3140351 0.3301064 0.3301064 0.3445742 0.3445742 :EIG00026: 0.3574618 0.4022554 0.4069758 0.4069758 0.4516906 :EIG00031: 0.4516906 0.5191812 0.5518884 0.5822671 0.5868256 :EIG00036: 0.5868256 0.6065585 0.7365503 0.7879033 0.8012510 :EIG00041: 0.8012510 0.8121582 0.8758418 0.8795038 0.8886823 :EIG00046: 0.8886823 0.8982796 0.8982796 0.9000399 0.9017381 :EIG00051: 0.9101020 0.9101020 0.9147897 0.9188403 0.9234034 :EIG00056: 0.9234034 0.9544807 0.9732551 0.9995466 1.0322103 :EIG00061: 1.0551600 1.0894471 1.1237853 1.1237853 1.1243737 :EIG00066: 1.1297751 1.1297751 1.2247469 1.2978112 1.2978112 :EIG00071: 1.3101090 1.3894467 1.4506326 1.4506326 1.4804479 :EIG00076: 1.5034067 1.5181859 1.5726768 1.6782886 1.6782886 :EIG00081: 1.7022720 1.7505393 1.7505393 1.9065040 1.9473852 :EIG00086: 1.9473852 1.9628245 1.9911106 1.9911106 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383827 0.449669 2.00000000 :BAN00029: 29 0.402279 0.452509 2.00000000 :BAN00030: 30 0.424955 0.463692 2.00000000 :BAN00031: 31 0.451691 0.479575 2.00000000 :BAN00032: 32 0.466205 0.525149 2.00000000 :BAN00033: 33 0.492485 0.551888 2.00000000 :BAN00034: 34 0.494834 0.587223 1.99771501 :BAN00035: 35 0.523015 0.587223 1.99510857 :BAN00036: 36 0.532013 0.600364 1.77754416 :BAN00037: 37 0.551580 0.708661 0.12227450 :BAN00038: 38 0.553270 0.738225 0.10735775 :BAN00039: 39 0.629299 0.789148 0.00000000 :BAN00040: 40 0.629720 0.801251 0.00000000 :BAN00041: 41 0.792182 0.876257 0.00000000 :BAN00042: 42 0.812158 0.877559 0.00000000 :BAN00043: 43 0.856379 0.883599 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873745 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1185 0.0246 2.0954 4.2791 0.0000 1.2568 1.3173 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0285 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.623479 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4114 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400404 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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304935 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3481 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987329 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384259261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212103909 Ry :2S 001: 2S -59.139366715 Ry :2PP001: 2P* -50.841372204 Ry :2P 001: 2P -49.923965378 Ry :3S 001: 3S -5.803588192 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.175 0.000 0.000 -402.175 :1S 002: 1S -152.082977518 Ry :2S 002: 2S -11.711674795 Ry :2PP002: 2P* -8.117089148 Ry :2P 002: 2P -8.049771408 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508451023 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.573 0.000 0.000 -790.573 :1S 004: 1S -2844.632530135 Ry :2S 004: 2S -451.616727669 Ry :2PP004: 2P* -425.831028205 Ry :2P 004: 2P -395.465678093 Ry :3S 004: 3S -95.621644373 Ry :3PP004: 3P* -84.755681080 Ry :3P 004: 3P -78.837200351 Ry :3DD004: 3D* -59.815350145 Ry :3D 004: 3D -58.549192982 Ry :4S 004: 4S -18.327790565 Ry :4PP004: 4P* -14.331001481 Ry :4P 004: 4P -13.073263983 Ry :4DD004: 4D* -6.524922673 Ry :4D 004: 4D -6.306819822 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174674 0.000000 14883.139234 14889.313908 :RTO002: 2 12.234538 0.000000 2355.954906 2368.189444 :RTO003: 3 15.205345 0.000000 304.047006 319.252351 :RTO004: 4 321.395294 0.000000 350518.775576 350840.170870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8722186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188866 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001064 :DIS : CHARGE DISTANCE ( 0.0011027 for atom 1 spin 1) 0.0004910 :BIG check (qbig,qrms,qtot) 0.368D-03 0.454D-03 0.491D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74006 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.727D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.991D+00 :INFO : Block 4 0.205D+01 :INFO : Block 5 0.220D+01 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.9903 Expected 0.0077 Next 0.0078 All 0.9908 :INFO : Bounds 0.526D-01 0.200D+00 0.129D+02 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.169 RED 0.990 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.526D-01 0.777D-02 :DIRP : |BROYD|= 0.678D-04 |PRATT|= 0.243D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.244D-03 |PRATT|= 0.101D-02 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025433 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188867 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.851 0.000 0.000 44.851 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 44.851 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 44.851000000 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 -------- --------- :ITE371:371. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51678E+00 :EFG001: EFG = 1.40250 *10**21 V / m**2 V20 TOT/SRF= 1.21460 -0.07554 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70125 0.00000 0.00000 -0.70125 0.00000 0.00000 0.00000 -0.70125 0.00000 0.00000 -0.70125 0.00000 0.00000 0.00000 1.40250 0.00000 0.00000 1.40250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33812E+00 :EFG002: EFG = -0.53609 *10**21 V / m**2 V20 TOT/SRF= -0.46427 -0.04984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26805 0.00000 0.00000 0.26805 0.00000 0.00000 0.00000 0.26805 0.00000 0.00000 0.26805 0.00000 0.00000 0.00000 -0.53609 0.00000 0.00000 -0.53609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66559E+00 :EFG003: EFG = 1.22521 *10**21 V / m**2 V20 TOT/SRF= 1.06106 -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 -0.61260 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 1.22521 0.00000 0.00000 1.22521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10365E+00 :EFG004: EFG = 1.00287 *10**21 V / m**2 V20 TOT/SRF= 0.86851 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50143 0.00000 0.00000 -0.50143 0.00000 0.00000 0.00000 -0.50143 0.00000 0.00000 -0.50143 0.00000 0.00000 0.00000 1.00287 0.00000 0.00000 1.00287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.955 0.000 0.000 446.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.143 0.000 0.000 918.143 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2830059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126905E-02 :DEN : DENSITY INTEGRALS = -15949.628373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22448 -0.39513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61820 0.22448 -0.84268 v5,v5c,v5x -1.20958 -0.39513 -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 0.35847 1.00360 -0.64513 v5,v5c,v5x 0.35847 1.00360 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3169881 -3.3169881 -3.3118813 -3.3118813 -3.3020500 :EIG00006: -3.3009007 -1.6920760 -1.6746324 -0.7684816 -0.6609160 :EIG00011: -0.5037810 -0.5037810 -0.4789521 -0.4687528 -0.4687528 :EIG00016: -0.3802327 -0.2202632 -0.1128048 0.2688492 0.3089683 :EIG00021: 0.3140335 0.3301054 0.3301054 0.3445766 0.3445766 :EIG00026: 0.3574631 0.4022606 0.4069784 0.4069784 0.4516895 :EIG00031: 0.4516895 0.5191832 0.5518938 0.5822678 0.5868284 :EIG00036: 0.5868284 0.6065633 0.7365498 0.7879030 0.8012520 :EIG00041: 0.8012520 0.8121573 0.8758457 0.8795031 0.8886815 :EIG00046: 0.8886815 0.8982788 0.8982788 0.9000390 0.9017373 :EIG00051: 0.9101013 0.9101013 0.9147904 0.9188394 0.9234028 :EIG00056: 0.9234028 0.9544791 0.9732553 0.9995455 1.0322101 :EIG00061: 1.0551587 1.0894480 1.1237858 1.1237858 1.1243724 :EIG00066: 1.1297755 1.1297755 1.2247470 1.2978110 1.2978110 :EIG00071: 1.3101087 1.3894475 1.4506331 1.4506331 1.4804499 :EIG00076: 1.5034082 1.5181862 1.5726757 1.6782896 1.6782896 :EIG00081: 1.7022748 1.7505387 1.7505387 1.9065043 1.9473850 :EIG00086: 1.9473850 1.9628252 1.9911112 1.9911112 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383829 0.449672 2.00000000 :BAN00029: 29 0.402284 0.452508 2.00000000 :BAN00030: 30 0.424957 0.463691 2.00000000 :BAN00031: 31 0.451690 0.479579 2.00000000 :BAN00032: 32 0.466208 0.525151 2.00000000 :BAN00033: 33 0.492486 0.551894 2.00000000 :BAN00034: 34 0.494837 0.587226 1.99771204 :BAN00035: 35 0.523018 0.587226 1.99510085 :BAN00036: 36 0.532015 0.600364 1.77756319 :BAN00037: 37 0.551583 0.708662 0.12226994 :BAN00038: 38 0.553273 0.738225 0.10735398 :BAN00039: 39 0.629303 0.789148 0.00000000 :BAN00040: 40 0.629724 0.801252 0.00000000 :BAN00041: 41 0.792183 0.876256 0.00000000 :BAN00042: 42 0.812157 0.877559 0.00000000 :BAN00043: 43 0.856379 0.883598 0.00000000 Energy to separate low and high energystates: 0.16565 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08498 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3745 6.1184 0.0246 2.0954 4.2791 0.0000 1.2568 1.3172 1.0676 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: 0.0968 -0.1870 6.0591 -3.2691 0.0899 -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: 0.2536 0.3997 0.3154 0.4117 6.0285 0.5061 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.622856 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6824 0.0996 0.0103 0.5620 1.1204 0.0000 0.0168 0.0238 0.0227 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: 1.0287 -0.1474 0.0176 -0.3367 0.0014 -1.4332 0.0004 -1.9351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0795 0.4108 1.6648 0.4114 0.0982 0.4999 0.0098 0.5109 :VZZ002: EFG INSIDE SPHERE 2 = -0.400508 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418736 :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 -0.6656 0.1815 -0.5478 0.0311 -0.6233 0.0092 -0.6569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3251 0.0161 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304935 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446084 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5551 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3481 0.3603 0.3456 0.1564 0.3730 :VZZ004: EFG INSIDE SPHERE 4 = 0.987103 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384179876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212103218 Ry :2S 001: 2S -59.139366078 Ry :2PP001: 2P* -50.841371610 Ry :2P 001: 2P -49.923964780 Ry :3S 001: 3S -5.803584975 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.132 0.000 0.000 -402.132 :1S 002: 1S -152.082976094 Ry :2S 002: 2S -11.711674135 Ry :2PP002: 2P* -8.117088428 Ry :2P 002: 2P -8.049770690 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508452567 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.480 0.000 0.000 -790.480 :1S 004: 1S -2844.632530473 Ry :2S 004: 2S -451.616728072 Ry :2PP004: 2P* -425.831028603 Ry :2P 004: 2P -395.465678493 Ry :3S 004: 3S -95.621644741 Ry :3PP004: 3P* -84.755681450 Ry :3P 004: 3P -78.837200719 Ry :3DD004: 3D* -59.815350522 Ry :3D 004: 3D -58.549193358 Ry :4S 004: 4S -18.327790970 Ry :4PP004: 4P* -14.331001896 Ry :4P 004: 4P -13.073264409 Ry :4DD004: 4D* -6.524923137 Ry :4D 004: 4D -6.306820291 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.174656 0.000000 14883.139231 14889.313887 :RTO002: 2 12.234542 0.000000 2355.954893 2368.189435 :RTO003: 3 15.205345 0.000000 304.047007 319.252352 :RTO004: 4 321.395279 0.000000 350518.775531 350840.170810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8721982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9018389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187362 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8707123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025433 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188867 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001050 :DIS : CHARGE DISTANCE ( 0.0010844 for atom 1 spin 1) 0.0004841 :BIG check (qbig,qrms,qtot) 0.361D-03 0.447D-03 0.484D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74011 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.717D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.259D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9851 Expected 0.0078 Next 0.1744 All 0.9859 :INFO : Bounds 0.533D-01 0.200D+00 0.573D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 0.985 PRED 0.008 NEXT 0.174 :INFO : DMIXM and Projections 0.533D-01 0.174D+00 :DIRP : |BROYD|= 0.497D-02 |PRATT|= 0.274D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.161D-01 |PRATT|= 0.102D-02 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188846 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522851 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.823 0.000 0.000 44.823 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 44.823 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 44.823000000 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 -------- --------- :ITE372:372. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.41615 *10**21 V / m**2 V20 TOT/SRF= 1.22642 -0.07505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70808 0.00000 0.00000 -0.70808 0.00000 0.00000 0.00000 -0.70808 0.00000 0.00000 -0.70808 0.00000 0.00000 0.00000 1.41615 0.00000 0.00000 1.41615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.48896 *10**21 V / m**2 V20 TOT/SRF= -0.42345 -0.04963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24448 0.00000 0.00000 0.24448 0.00000 0.00000 0.00000 0.24448 0.00000 0.00000 0.24448 0.00000 0.00000 0.00000 -0.48896 0.00000 0.00000 -0.48896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22556 *10**21 V / m**2 V20 TOT/SRF= 1.06137 -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 -0.61278 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 = 0.10357E+00 :EFG004: EFG = 0.99128 *10**21 V / m**2 V20 TOT/SRF= 0.85847 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49564 0.00000 0.00000 -0.49564 0.00000 0.00000 0.00000 -0.49564 0.00000 0.00000 -0.49564 0.00000 0.00000 0.00000 0.99128 0.00000 0.00000 0.99128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.188 0.000 0.000 443.188 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 913.809 0.000 0.000 913.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748982E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126771E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126771E-02 :DEN : DENSITY INTEGRALS = -15949.631134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22441 -0.39456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61827 0.22441 -0.84269 v5,v5c,v5x -1.20918 -0.39456 -0.81461 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167250 -3.3167250 -3.3116187 -3.3116187 -3.3019663 :EIG00006: -3.3008172 -1.6921309 -1.6746870 -0.7685673 -0.6610083 :EIG00011: -0.5038466 -0.5038466 -0.4790029 -0.4688181 -0.4688181 :EIG00016: -0.3802701 -0.2201217 -0.1127221 0.2688667 0.3090154 :EIG00021: 0.3139355 0.3300402 0.3300402 0.3447077 0.3447077 :EIG00026: 0.3575326 0.4025630 0.4071128 0.4071128 0.4516179 :EIG00031: 0.4516179 0.5193005 0.5522111 0.5823078 0.5869902 :EIG00036: 0.5869902 0.6068479 0.7365135 0.7878944 0.8012974 :EIG00041: 0.8012974 0.8121135 0.8760696 0.8794645 0.8886413 :EIG00046: 0.8886413 0.8982392 0.8982392 0.8999925 0.9016953 :EIG00051: 0.9100679 0.9100679 0.9148276 0.9187915 0.9233707 :EIG00056: 0.9233707 0.9543914 0.9732678 0.9994837 1.0321996 :EIG00061: 1.0550826 1.0894977 1.1238078 1.1238078 1.1242896 :EIG00066: 1.1297922 1.1297922 1.2247416 1.2977880 1.2977880 :EIG00071: 1.3100912 1.3894890 1.4506511 1.4506511 1.4805573 :EIG00076: 1.5034752 1.5181891 1.5726111 1.6783436 1.6783436 :EIG00081: 1.7024268 1.7504940 1.7504940 1.9065245 1.9473585 :EIG00086: 1.9473585 1.9628622 1.9911451 1.9911451 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383831 0.449820 2.00000000 :BAN00029: 29 0.402587 0.452492 2.00000000 :BAN00030: 30 0.425112 0.463634 2.00000000 :BAN00031: 31 0.451618 0.479815 2.00000000 :BAN00032: 32 0.466368 0.525273 2.00000000 :BAN00033: 33 0.492550 0.552211 2.00000000 :BAN00034: 34 0.495048 0.587386 1.99757399 :BAN00035: 35 0.523234 0.587386 1.99458442 :BAN00036: 36 0.532140 0.600384 1.77870114 :BAN00037: 37 0.551753 0.708724 0.12200326 :BAN00038: 38 0.553439 0.738212 0.10713719 :BAN00039: 39 0.629530 0.789171 0.00000000 :BAN00040: 40 0.629950 0.801297 0.00000000 :BAN00041: 41 0.792219 0.876217 0.00000000 :BAN00042: 42 0.812113 0.877520 0.00000000 :BAN00043: 43 0.856352 0.883565 0.00000000 Energy to separate low and high energystates: 0.16584 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08505 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0245 2.0954 4.2790 0.0000 1.2572 1.3167 1.0671 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: 0.0968 -0.1869 6.0590 -3.2689 0.0898 -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: 0.2536 0.3997 0.3154 0.4118 6.0274 0.5062 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.584610 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5622 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1472 0.0175 -0.3374 0.0014 -1.4333 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6653 0.4115 0.0982 0.5001 0.0098 0.5111 :VZZ002: EFG INSIDE SPHERE 2 = -0.406962 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304772 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3363 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3604 0.3456 0.1564 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.974713 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379779136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8196742684 = 26.1607757552 sum_i Sigma_oo(i)*n(i)/2= 81.78888815 *n/2= 81.7981092735 :EORB -0.584819210306 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212052406 Ry :2S 001: 2S -59.139319914 Ry :2PP001: 2P* -50.841327758 Ry :2P 001: 2P -49.923920674 Ry :3S 001: 3S -5.803391069 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.975 0.000 0.000 -399.975 :1S 002: 1S -152.083022004 Ry :2S 002: 2S -11.711728352 Ry :2PP002: 2P* -8.117142131 Ry :2P 002: 2P -8.049824348 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508558452 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.877 0.000 0.000 -786.877 :1S 004: 1S -2844.632547222 Ry :2S 004: 2S -451.616747144 Ry :2PP004: 2P* -425.831047645 Ry :2P 004: 2P -395.465697569 Ry :3S 004: 3S -95.621660096 Ry :3PP004: 3P* -84.755696959 Ry :3P 004: 3P -78.837216085 Ry :3DD004: 3D* -59.815366617 Ry :3D 004: 3D -58.549209386 Ry :4S 004: 4S -18.327808061 Ry :4PP004: 4P* -14.331019586 Ry :4P 004: 4P -13.073282739 Ry :4DD004: 4D* -6.524943663 Ry :4D 004: 4D -6.306841110 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173540 0.000000 14883.139162 14889.312702 :RTO002: 2 12.235125 0.000000 2355.954501 2368.189626 :RTO003: 3 15.205432 0.000000 304.047033 319.252465 :RTO004: 4 321.394070 0.000000 350518.773034 350840.167105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022638 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188594 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188846 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000320 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001188 :DIS : CHARGE DISTANCE ( 0.0001214 for atom 1 spin 1) 0.0000876 :BIG check (qbig,qrms,qtot) 0.405D-04 0.671D-04 0.876D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74275 DISTAN 0.507D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.931D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.2842 Expected 0.1744 Next 0.9840 All 0.1568 :INFO : Bounds 0.107D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.256 RED 0.284 PRED 0.174 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.181D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.304D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188824 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.213 0.000 0.000 43.213 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.932 0.000 0.000 126.932 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.213 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.932 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.932000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.42056 *10**21 V / m**2 V20 TOT/SRF= 1.23024 -0.07506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71028 0.00000 0.00000 -0.71028 0.00000 0.00000 0.00000 -0.71028 0.00000 0.00000 -0.71028 0.00000 0.00000 0.00000 1.42056 0.00000 0.00000 1.42056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.48898 *10**21 V / m**2 V20 TOT/SRF= -0.42347 -0.04962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24449 0.00000 0.00000 0.24449 0.00000 0.00000 0.00000 0.24449 0.00000 0.00000 0.24449 0.00000 0.00000 0.00000 -0.48898 0.00000 0.00000 -0.48898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22574 *10**21 V / m**2 V20 TOT/SRF= 1.06152 -0.05359 V22 TOT/SRF= 0.00000 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 = 0.10357E+00 :EFG004: EFG = 0.98997 *10**21 V / m**2 V20 TOT/SRF= 0.85734 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49499 0.00000 0.00000 -0.49499 0.00000 0.00000 0.00000 -0.49499 0.00000 0.00000 -0.49499 0.00000 0.00000 0.00000 0.98997 0.00000 0.00000 0.98997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.384 0.000 0.000 443.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 915.003 0.000 0.000 915.003 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749067E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126849E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126849E-02 :DEN : DENSITY INTEGRALS = -15949.628930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22440 -0.84269 v5,v5c,v5x -1.20918 -0.39457 -0.81461 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167320 -3.3167320 -3.3116257 -3.3116257 -3.3019780 :EIG00006: -3.3008289 -1.6921362 -1.6746920 -0.7685733 -0.6610169 :EIG00011: -0.5038515 -0.5038515 -0.4790065 -0.4688223 -0.4688223 :EIG00016: -0.3802758 -0.2201264 -0.1127247 0.2688628 0.3090142 :EIG00021: 0.3139294 0.3300336 0.3300336 0.3447025 0.3447025 :EIG00026: 0.3575278 0.4025567 0.4071077 0.4071077 0.4516094 :EIG00031: 0.4516094 0.5192941 0.5522053 0.5823044 0.5869834 :EIG00036: 0.5869834 0.6068412 0.7365140 0.7878932 0.8012940 :EIG00041: 0.8012940 0.8121123 0.8760647 0.8794546 0.8886329 :EIG00046: 0.8886329 0.8982334 0.8982334 0.8999865 0.9016897 :EIG00051: 0.9100607 0.9100607 0.9148259 0.9187838 0.9233613 :EIG00056: 0.9233613 0.9543902 0.9732590 0.9994798 1.0321939 :EIG00061: 1.0550787 1.0894935 1.1238057 1.1238057 1.1242888 :EIG00066: 1.1297875 1.1297875 1.2247367 1.2977858 1.2977858 :EIG00071: 1.3100878 1.3894875 1.4506490 1.4506490 1.4805547 :EIG00076: 1.5034743 1.5181888 1.5726099 1.6783414 1.6783414 :EIG00081: 1.7024225 1.7504906 1.7504906 1.9065240 1.9473564 :EIG00086: 1.9473564 1.9628592 1.9911440 1.9911440 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383823 0.449814 2.00000000 :BAN00029: 29 0.402580 0.452485 2.00000000 :BAN00030: 30 0.425105 0.463627 2.00000000 :BAN00031: 31 0.451609 0.479808 2.00000000 :BAN00032: 32 0.466362 0.525266 2.00000000 :BAN00033: 33 0.492546 0.552205 2.00000000 :BAN00034: 34 0.495041 0.587379 1.99757691 :BAN00035: 35 0.523227 0.587379 1.99460461 :BAN00036: 36 0.532134 0.600381 1.77869005 :BAN00037: 37 0.551751 0.708721 0.12199806 :BAN00038: 38 0.553436 0.738212 0.10713037 :BAN00039: 39 0.629523 0.789168 0.00000000 :BAN00040: 40 0.629942 0.801294 0.00000000 :BAN00041: 41 0.792215 0.876209 0.00000000 :BAN00042: 42 0.812112 0.877513 0.00000000 :BAN00043: 43 0.856348 0.883559 0.00000000 Energy to separate low and high energystates: 0.16584 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08505 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1196 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4116 6.0298 0.5064 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.685652 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4114 0.0980 0.5004 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426675 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418795 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0161 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304036 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445933 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3572 0.2881 0.3484 0.3603 0.3453 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.970894 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378895993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212066919 Ry :2S 001: 2S -59.139331711 Ry :2PP001: 2P* -50.841339898 Ry :2P 001: 2P -49.923932782 Ry :3S 001: 3S -5.803399761 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.127 0.000 0.000 -400.127 :1S 002: 1S -152.083043748 Ry :2S 002: 2S -11.711739707 Ry :2PP002: 2P* -8.117154311 Ry :2P 002: 2P -8.049836488 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508566193 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.916 0.000 0.000 -787.916 :1S 004: 1S -2844.632562285 Ry :2S 004: 2S -451.616761556 Ry :2PP004: 2P* -425.831062156 Ry :2P 004: 2P -395.465712042 Ry :3S 004: 3S -95.621673885 Ry :3PP004: 3P* -84.755710785 Ry :3P 004: 3P -78.837229864 Ry :3DD004: 3D* -59.815380476 Ry :3D 004: 3D -58.549223232 Ry :4S 004: 4S -18.327819882 Ry :4PP004: 4P* -14.331031260 Ry :4P 004: 4P -13.073294231 Ry :4DD004: 4D* -6.524954695 Ry :4D 004: 4D -6.306852072 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172750 0.000000 14883.139512 14889.312262 :RTO002: 2 12.234390 0.000000 2355.954628 2368.189018 :RTO003: 3 15.205375 0.000000 304.047029 319.252405 :RTO004: 4 321.392278 0.000000 350518.773450 350840.165728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7152197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187950 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188824 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000664 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002622 :DIS : CHARGE DISTANCE ( 0.0022668 for atom 1 spin 1) 0.0006840 :BIG check (qbig,qrms,qtot) 0.756D-03 0.809D-03 0.684D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74255 DISTAN 0.123D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.113D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.219D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 8.7364 Expected 0.9840 Next 0.0998 All 9.7697 :INFO : Bounds 0.508D-01 0.200D+00 0.100D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 8.736 PRED 0.984 NEXT 0.100 :INFO : DMIXM and Projections 0.508D-01 0.998D-01 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.224D-03 ANGLE= 106.7 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.149D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188834 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.257 0.000 0.000 43.257 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.087 0.000 0.000 127.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.257 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.087 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.087000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51711E+00 :EFG001: EFG = 1.41864 *10**21 V / m**2 V20 TOT/SRF= 1.22858 -0.07505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70932 0.00000 0.00000 -0.70932 0.00000 0.00000 0.00000 -0.70932 0.00000 0.00000 -0.70932 0.00000 0.00000 0.00000 1.41864 0.00000 0.00000 1.41864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.48880 *10**21 V / m**2 V20 TOT/SRF= -0.42332 -0.04962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24440 0.00000 0.00000 0.24440 0.00000 0.00000 0.00000 0.24440 0.00000 0.00000 0.24440 0.00000 0.00000 0.00000 -0.48880 0.00000 0.00000 -0.48880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66550E+00 :EFG003: EFG = 1.22566 *10**21 V / m**2 V20 TOT/SRF= 1.06145 -0.05359 V22 TOT/SRF= 0.00000 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 = 0.10356E+00 :EFG004: EFG = 0.99056 *10**21 V / m**2 V20 TOT/SRF= 0.85785 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49528 0.00000 0.00000 -0.49528 0.00000 0.00000 0.00000 -0.49528 0.00000 0.00000 -0.49528 0.00000 0.00000 0.00000 0.99056 0.00000 0.00000 0.99056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.262 0.000 0.000 443.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.400 0.000 0.000 914.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634598E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634598E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2850600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126810E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126810E-02 :DEN : DENSITY INTEGRALS = -15949.630180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22440 -0.39456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61828 0.22440 -0.84269 v5,v5c,v5x -1.20918 -0.39456 -0.81462 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167231 -3.3167231 -3.3116168 -3.3116168 -3.3019681 :EIG00006: -3.3008190 -1.6921345 -1.6746905 -0.7685715 -0.6610139 :EIG00011: -0.5038501 -0.5038501 -0.4790056 -0.4688212 -0.4688212 :EIG00016: -0.3802737 -0.2201226 -0.1127222 0.2688652 0.3090162 :EIG00021: 0.3139312 0.3300359 0.3300359 0.3447076 0.3447076 :EIG00026: 0.3575312 0.4025645 0.4071122 0.4071122 0.4516127 :EIG00031: 0.4516127 0.5193004 0.5522134 0.5823083 0.5869903 :EIG00036: 0.5869903 0.6068498 0.7365137 0.7878941 0.8012976 :EIG00041: 0.8012976 0.8121123 0.8760704 0.8794585 0.8886361 :EIG00046: 0.8886361 0.8982354 0.8982354 0.8999885 0.9016917 :EIG00051: 0.9100634 0.9100634 0.9148271 0.9187867 0.9233650 :EIG00056: 0.9233650 0.9543898 0.9732631 0.9994810 1.0321964 :EIG00061: 1.0550796 1.0894961 1.1238069 1.1238069 1.1242886 :EIG00066: 1.1297897 1.1297897 1.2247392 1.2977868 1.2977868 :EIG00071: 1.3100892 1.3894886 1.4506503 1.4506503 1.4805578 :EIG00076: 1.5034755 1.5181895 1.5726099 1.6783433 1.6783433 :EIG00081: 1.7024260 1.7504920 1.7504920 1.9065246 1.9473575 :EIG00086: 1.9473575 1.9628610 1.9911449 1.9911449 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383827 0.449819 2.00000000 :BAN00029: 29 0.402588 0.452488 2.00000000 :BAN00030: 30 0.425111 0.463630 2.00000000 :BAN00031: 31 0.451613 0.479816 2.00000000 :BAN00032: 32 0.466369 0.525273 2.00000000 :BAN00033: 33 0.492550 0.552213 2.00000000 :BAN00034: 34 0.495049 0.587386 1.99757426 :BAN00035: 35 0.523235 0.587386 1.99458725 :BAN00036: 36 0.532140 0.600384 1.77870456 :BAN00037: 37 0.551755 0.708725 0.12200003 :BAN00038: 38 0.553441 0.738213 0.10713391 :BAN00039: 39 0.629531 0.789171 0.00000000 :BAN00040: 40 0.629951 0.801298 0.00000000 :BAN00041: 41 0.792219 0.876212 0.00000000 :BAN00042: 42 0.812112 0.877516 0.00000000 :BAN00043: 43 0.856349 0.883561 0.00000000 Energy to separate low and high energystates: 0.16584 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08505 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1196 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2689 0.0898 -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: 0.2535 0.4000 0.3151 0.4116 6.0298 0.5064 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.686308 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1472 0.0175 -0.3374 0.0014 -1.4333 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6655 0.4114 0.0980 0.5004 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426801 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418793 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304094 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445938 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3572 0.2881 0.3484 0.3603 0.3453 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.970423 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378582083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212053307 Ry :2S 001: 2S -59.139319644 Ry :2PP001: 2P* -50.841327619 Ry :2P 001: 2P -49.923920523 Ry :3S 001: 3S -5.803390349 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.036 0.000 0.000 -400.036 :1S 002: 1S -152.083032140 Ry :2S 002: 2S -11.711733450 Ry :2PP002: 2P* -8.117147628 Ry :2P 002: 2P -8.049829825 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508563763 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.391 0.000 0.000 -787.391 :1S 004: 1S -2844.632555860 Ry :2S 004: 2S -451.616755472 Ry :2PP004: 2P* -425.831056021 Ry :2P 004: 2P -395.465705927 Ry :3S 004: 3S -95.621668092 Ry :3PP004: 3P* -84.755704975 Ry :3P 004: 3P -78.837224075 Ry :3DD004: 3D* -59.815374653 Ry :3D 004: 3D -58.549217414 Ry :4S 004: 4S -18.327814999 Ry :4PP004: 4P* -14.331026448 Ry :4P 004: 4P -13.073289507 Ry :4DD004: 4D* -6.524950195 Ry :4D 004: 4D -6.306847606 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172735 0.000000 14883.139299 14889.312034 :RTO002: 2 12.234378 0.000000 2355.954562 2368.188940 :RTO003: 3 15.205374 0.000000 304.047031 319.252405 :RTO004: 4 321.392182 0.000000 350518.773248 350840.165430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7153084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187928 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188834 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002645 :DIS : CHARGE DISTANCE ( 0.0022196 for atom 1 spin 1) 0.0006719 :BIG check (qbig,qrms,qtot) 0.740D-03 0.792D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74266 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.226D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.9955 Expected 0.0998 Next 0.0936 All 0.9837 :INFO : Bounds 0.517D-01 0.200D+00 0.107D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.385 RED 0.995 PRED 0.100 NEXT 0.094 :INFO : DMIXM and Projections 0.517D-01 0.936D-01 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.234D-03 ANGLE= 98.2 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.149D-02 ANGLE= 126.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.226 0.000 0.000 43.226 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.009 0.000 0.000 127.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.226 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.009000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.42704 *10**21 V / m**2 V20 TOT/SRF= 1.23585 -0.07506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71352 0.00000 0.00000 -0.71352 0.00000 0.00000 0.00000 -0.71352 0.00000 0.00000 -0.71352 0.00000 0.00000 0.00000 1.42704 0.00000 0.00000 1.42704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.48736 *10**21 V / m**2 V20 TOT/SRF= -0.42206 -0.04961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24368 0.00000 0.00000 0.24368 0.00000 0.00000 0.00000 0.24368 0.00000 0.00000 0.24368 0.00000 0.00000 0.00000 -0.48736 0.00000 0.00000 -0.48736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22607 *10**21 V / m**2 V20 TOT/SRF= 1.06181 -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 -0.61304 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 1.22607 0.00000 0.00000 1.22607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.98747 *10**21 V / m**2 V20 TOT/SRF= 0.85517 0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49373 0.00000 0.00000 -0.49373 0.00000 0.00000 0.00000 -0.49373 0.00000 0.00000 -0.49373 0.00000 0.00000 0.00000 0.98747 0.00000 0.00000 0.98747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.552 0.000 0.000 443.552 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 916.411 0.000 0.000 916.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4634464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126964E-02 :DEN : DENSITY INTEGRALS = -15949.625648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20918 -0.39457 -0.81462 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64514 v5,v5c,v5x 0.35849 1.00363 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167469 -3.3167469 -3.3116407 -3.3116407 -3.3020009 :EIG00006: -3.3008519 -1.6921424 -1.6746977 -0.7685805 -0.6610273 :EIG00011: -0.5038574 -0.5038574 -0.4790107 -0.4688274 -0.4688274 :EIG00016: -0.3802824 -0.2201312 -0.1127288 0.2688573 0.3090102 :EIG00021: 0.3139218 0.3300256 0.3300256 0.3446939 0.3446939 :EIG00026: 0.3575215 0.4025467 0.4071006 0.4071006 0.4515990 :EIG00031: 0.4515990 0.5192819 0.5521949 0.5822952 0.5869713 :EIG00036: 0.5869713 0.6068279 0.7365130 0.7878904 0.8012856 :EIG00041: 0.8012856 0.8121107 0.8760573 0.8794429 0.8886231 :EIG00046: 0.8886231 0.8982268 0.8982268 0.8999795 0.9016827 :EIG00051: 0.9100526 0.9100526 0.9148243 0.9187745 0.9233503 :EIG00056: 0.9233503 0.9543880 0.9732489 0.9994743 1.0321871 :EIG00061: 1.0550734 1.0894887 1.1238030 1.1238030 1.1242858 :EIG00066: 1.1297824 1.1297824 1.2247297 1.2977824 1.2977824 :EIG00071: 1.3100837 1.3894858 1.4506460 1.4506460 1.4805502 :EIG00076: 1.5034734 1.5181865 1.5726072 1.6783386 1.6783386 :EIG00081: 1.7024189 1.7504852 1.7504852 1.9065230 1.9473524 :EIG00086: 1.9473524 1.9628560 1.9911430 1.9911430 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449807 2.00000000 :BAN00029: 29 0.402570 0.452477 2.00000000 :BAN00030: 30 0.425095 0.463618 2.00000000 :BAN00031: 31 0.451599 0.479797 2.00000000 :BAN00032: 32 0.466351 0.525253 2.00000000 :BAN00033: 33 0.492538 0.552195 2.00000000 :BAN00034: 34 0.495029 0.587367 1.99757888 :BAN00035: 35 0.523215 0.587367 1.99462557 :BAN00036: 36 0.532121 0.600373 1.77869841 :BAN00037: 37 0.551747 0.708715 0.12198354 :BAN00038: 38 0.553430 0.738210 0.10711360 :BAN00039: 39 0.629509 0.789162 0.00000000 :BAN00040: 40 0.629929 0.801286 0.00000000 :BAN00041: 41 0.792207 0.876198 0.00000000 :BAN00042: 42 0.812111 0.877504 0.00000000 :BAN00043: 43 0.856343 0.883552 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08504 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1197 0.0246 2.0953 4.2789 0.0000 1.2555 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4116 6.0299 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.682924 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0979 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426642 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418802 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303877 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445926 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3572 0.2881 0.3483 0.3603 0.3453 0.1563 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.971698 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379561795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212101770 Ry :2S 001: 2S -59.139363371 Ry :2PP001: 2P* -50.841372116 Ry :2P 001: 2P -49.923964946 Ry :3S 001: 3S -5.803418253 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.282 0.000 0.000 -400.282 :1S 002: 1S -152.083079778 Ry :2S 002: 2S -11.711761230 Ry :2PP002: 2P* -8.117176984 Ry :2P 002: 2P -8.049859104 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508574275 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.146 0.000 0.000 -789.146 :1S 004: 1S -2844.632579432 Ry :2S 004: 2S -451.616778117 Ry :2PP004: 2P* -425.831078804 Ry :2P 004: 2P -395.465728658 Ry :3S 004: 3S -95.621689848 Ry :3PP004: 3P* -84.755726785 Ry :3P 004: 3P -78.837245813 Ry :3DD004: 3D* -59.815396513 Ry :3D 004: 3D -58.549239254 Ry :4S 004: 4S -18.327833470 Ry :4PP004: 4P* -14.331044671 Ry :4P 004: 4P -13.073307422 Ry :4DD004: 4D* -6.524967346 Ry :4D 004: 4D -6.306864641 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172737 0.000000 14883.140081 14889.312818 :RTO002: 2 12.234456 0.000000 2355.954802 2368.189258 :RTO003: 3 15.205376 0.000000 304.047024 319.252401 :RTO004: 4 321.392501 0.000000 350518.773969 350840.166470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7150339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8730767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188021 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000594 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002574 :DIS : CHARGE DISTANCE ( 0.0023805 for atom 1 spin 1) 0.0007087 :BIG check (qbig,qrms,qtot) 0.794D-03 0.848D-03 0.709D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74232 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.119D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.0415 Expected 0.0936 Next 0.0820 All 1.0704 :INFO : Bounds 0.483D-01 0.200D+00 0.122D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.461 RED 1.041 PRED 0.094 NEXT 0.082 :INFO : DMIXM and Projections 0.483D-01 0.820D-01 :DIRP : |BROYD|= 0.256D-03 |PRATT|= 0.226D-03 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.688D-03 |PRATT|= 0.150D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.270 0.000 0.000 43.270 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.265 0.000 0.000 127.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.270 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.265000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.43085 *10**21 V / m**2 V20 TOT/SRF= 1.23915 -0.07505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71543 0.00000 0.00000 -0.71543 0.00000 0.00000 0.00000 -0.71543 0.00000 0.00000 -0.71543 0.00000 0.00000 0.00000 1.43085 0.00000 0.00000 1.43085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.48711 *10**21 V / m**2 V20 TOT/SRF= -0.42185 -0.04959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24356 0.00000 0.00000 0.24356 0.00000 0.00000 0.00000 0.24356 0.00000 0.00000 0.24356 0.00000 0.00000 0.00000 -0.48711 0.00000 0.00000 -0.48711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66548E+00 :EFG003: EFG = 1.22646 *10**21 V / m**2 V20 TOT/SRF= 1.06215 -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 -0.61323 0.00000 0.00000 -0.61323 0.00000 0.00000 0.00000 -0.61323 0.00000 0.00000 -0.61323 0.00000 0.00000 0.00000 1.22646 0.00000 0.00000 1.22646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98553 *10**21 V / m**2 V20 TOT/SRF= 0.85350 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49277 0.00000 0.00000 -0.49277 0.00000 0.00000 0.00000 -0.49277 0.00000 0.00000 -0.49277 0.00000 0.00000 0.00000 0.98553 0.00000 0.00000 0.98553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.649 0.000 0.000 443.649 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 916.793 0.000 0.000 916.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2852648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2852648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127048E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127048E-02 :DEN : DENSITY INTEGRALS = -15949.624381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20919 -0.39457 -0.81462 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00363 -0.64515 v5,v5c,v5x 0.35849 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167632 -3.3167632 -3.3116569 -3.3116569 -3.3020082 :EIG00006: -3.3008591 -1.6921423 -1.6746975 -0.7685782 -0.6610248 :EIG00011: -0.5038568 -0.5038568 -0.4790103 -0.4688266 -0.4688266 :EIG00016: -0.3802823 -0.2201365 -0.1127341 0.2688551 0.3090064 :EIG00021: 0.3139242 0.3300270 0.3300270 0.3446878 0.3446878 :EIG00026: 0.3575178 0.4025330 0.4070950 0.4070950 0.4516005 :EIG00031: 0.4516005 0.5192760 0.5521800 0.5822905 0.5869631 :EIG00036: 0.5869631 0.6068114 0.7365123 0.7878903 0.8012802 :EIG00041: 0.8012802 0.8121115 0.8760468 0.8794409 0.8886214 :EIG00046: 0.8886214 0.8982259 0.8982259 0.8999789 0.9016813 :EIG00051: 0.9100512 0.9100512 0.9148231 0.9187728 0.9233482 :EIG00056: 0.9233482 0.9543895 0.9732464 0.9994739 1.0321860 :EIG00061: 1.0550737 1.0894873 1.1238014 1.1238014 1.1242859 :EIG00066: 1.1297814 1.1297814 1.2247273 1.2977817 1.2977817 :EIG00071: 1.3100843 1.3894835 1.4506440 1.4506440 1.4805445 :EIG00076: 1.5034713 1.5181833 1.5726072 1.6783368 1.6783368 :EIG00081: 1.7024141 1.7504846 1.7504846 1.9065218 1.9473508 :EIG00086: 1.9473508 1.9628545 1.9911422 1.9911422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449801 2.00000000 :BAN00029: 29 0.402557 0.452477 2.00000000 :BAN00030: 30 0.425086 0.463619 2.00000000 :BAN00031: 31 0.451600 0.479785 2.00000000 :BAN00032: 32 0.466343 0.525247 2.00000000 :BAN00033: 33 0.492532 0.552180 2.00000000 :BAN00034: 34 0.495019 0.587359 1.99758139 :BAN00035: 35 0.523204 0.587359 1.99464300 :BAN00036: 36 0.532113 0.600369 1.77866922 :BAN00037: 37 0.551739 0.708710 0.12198891 :BAN00038: 38 0.553422 0.738208 0.10711748 :BAN00039: 39 0.629496 0.789158 0.00000000 :BAN00040: 40 0.629916 0.801280 0.00000000 :BAN00041: 41 0.792202 0.876196 0.00000000 :BAN00042: 42 0.812111 0.877503 0.00000000 :BAN00043: 43 0.856342 0.883550 0.00000000 Energy to separate low and high energystates: 0.16583 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1198 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4116 6.0300 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.685112 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903128 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0979 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426647 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 1.4798 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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303834 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445923 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2881 0.3484 0.3603 0.3453 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.972297 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379887677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212115972 Ry :2S 001: 2S -59.139379228 Ry :2PP001: 2P* -50.841387752 Ry :2P 001: 2P -49.923980600 Ry :3S 001: 3S -5.803431932 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.358 0.000 0.000 -400.358 :1S 002: 1S -152.083099932 Ry :2S 002: 2S -11.711774984 Ry :2PP002: 2P* -8.117191215 Ry :2P 002: 2P -8.049873312 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508567469 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.470 0.000 0.000 -789.470 :1S 004: 1S -2844.632581782 Ry :2S 004: 2S -451.616781045 Ry :2PP004: 2P* -425.831081590 Ry :2P 004: 2P -395.465731492 Ry :3S 004: 3S -95.621693863 Ry :3PP004: 3P* -84.755730753 Ry :3P 004: 3P -78.837249815 Ry :3DD004: 3D* -59.815400392 Ry :3D 004: 3D -58.549243150 Ry :4S 004: 4S -18.327836994 Ry :4PP004: 4P* -14.331048104 Ry :4P 004: 4P -13.073310752 Ry :4DD004: 4D* -6.524970408 Ry :4D 004: 4D -6.306867665 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172730 0.000000 14883.140301 14889.313031 :RTO002: 2 12.234500 0.000000 2355.954904 2368.189404 :RTO003: 3 15.205359 0.000000 304.047020 319.252378 :RTO004: 4 321.392632 0.000000 350518.774383 350840.167015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7149419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8731421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187914 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000685 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002558 :DIS : CHARGE DISTANCE ( 0.0024490 for atom 1 spin 1) 0.0007259 :BIG check (qbig,qrms,qtot) 0.816D-03 0.872D-03 0.726D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74204 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.123D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 1.0163 Expected 0.0820 Next 0.0740 All 1.0307 :INFO : Bounds 0.468D-01 0.200D+00 0.135D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 1.016 PRED 0.082 NEXT 0.074 :INFO : DMIXM and Projections 0.468D-01 0.740D-01 :DIRP : |BROYD|= 0.491D-03 |PRATT|= 0.225D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.150D-02 ANGLE= 124.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.291 0.000 0.000 43.291 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.323 0.000 0.000 127.323 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.291 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.323 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.323000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.43582 *10**21 V / m**2 V20 TOT/SRF= 1.24345 -0.07504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71791 0.00000 0.00000 -0.71791 0.00000 0.00000 0.00000 -0.71791 0.00000 0.00000 -0.71791 0.00000 0.00000 0.00000 1.43582 0.00000 0.00000 1.43582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.48710 *10**21 V / m**2 V20 TOT/SRF= -0.42184 -0.04954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24355 0.00000 0.00000 0.24355 0.00000 0.00000 0.00000 0.24355 0.00000 0.00000 0.24355 0.00000 0.00000 0.00000 -0.48710 0.00000 0.00000 -0.48710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22719 *10**21 V / m**2 V20 TOT/SRF= 1.06278 -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 -0.61359 0.00000 0.00000 -0.61359 0.00000 0.00000 0.00000 -0.61359 0.00000 0.00000 -0.61359 0.00000 0.00000 0.00000 1.22719 0.00000 0.00000 1.22719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98253 *10**21 V / m**2 V20 TOT/SRF= 0.85090 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49127 0.00000 0.00000 -0.49127 0.00000 0.00000 0.00000 -0.49127 0.00000 0.00000 -0.49127 0.00000 0.00000 0.00000 0.98253 0.00000 0.00000 0.98253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.735 0.000 0.000 443.735 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 916.807 0.000 0.000 916.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749390E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127172E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127172E-02 :DEN : DENSITY INTEGRALS = -15949.623267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20920 -0.39458 -0.81462 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00364 -0.64516 v5,v5c,v5x 0.35849 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167926 -3.3167926 -3.3116865 -3.3116865 -3.3020118 :EIG00006: -3.3008628 -1.6921392 -1.6746944 -0.7685709 -0.6610157 :EIG00011: -0.5038530 -0.5038530 -0.4790074 -0.4688229 -0.4688229 :EIG00016: -0.3802791 -0.2201446 -0.1127431 0.2688523 0.3090004 :EIG00021: 0.3139320 0.3300331 0.3300331 0.3446793 0.3446793 :EIG00026: 0.3575125 0.4025075 0.4070871 0.4070871 0.4516077 :EIG00031: 0.4516077 0.5192699 0.5521517 0.5822849 0.5869518 :EIG00036: 0.5869518 0.6067806 0.7365108 0.7878912 0.8012723 :EIG00041: 0.8012723 0.8121138 0.8760276 0.8794424 0.8886225 :EIG00046: 0.8886225 0.8982275 0.8982275 0.8999810 0.9016816 :EIG00051: 0.9100525 0.9100525 0.9148218 0.9187738 0.9233491 :EIG00056: 0.9233491 0.9543932 0.9732466 0.9994753 1.0321872 :EIG00061: 1.0550766 1.0894873 1.1237991 1.1237991 1.1242867 :EIG00066: 1.1297818 1.1297818 1.2247253 1.2977817 1.2977817 :EIG00071: 1.3100877 1.3894795 1.4506411 1.4506411 1.4805346 :EIG00076: 1.5034678 1.5181771 1.5726080 1.6783344 1.6783344 :EIG00081: 1.7024065 1.7504852 1.7504852 1.9065195 1.9473491 :EIG00086: 1.9473491 1.9628534 1.9911414 1.9911414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383813 0.449794 2.00000000 :BAN00029: 29 0.402531 0.452479 2.00000000 :BAN00030: 30 0.425071 0.463624 2.00000000 :BAN00031: 31 0.451608 0.479765 2.00000000 :BAN00032: 32 0.466332 0.525241 2.00000000 :BAN00033: 33 0.492522 0.552152 2.00000000 :BAN00034: 34 0.495004 0.587348 1.99758582 :BAN00035: 35 0.523187 0.587348 1.99466691 :BAN00036: 36 0.532101 0.600363 1.77860350 :BAN00037: 37 0.551723 0.708701 0.12200854 :BAN00038: 38 0.553407 0.738205 0.10713522 :BAN00039: 39 0.629475 0.789153 0.00000000 :BAN00040: 40 0.629895 0.801272 0.00000000 :BAN00041: 41 0.792195 0.876198 0.00000000 :BAN00042: 42 0.812114 0.877504 0.00000000 :BAN00043: 43 0.856344 0.883551 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1199 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0728 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4115 6.0301 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.691883 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903121 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0979 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418768 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303819 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445919 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2881 0.3483 0.3603 0.3454 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.973120 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380289220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212131184 Ry :2S 001: 2S -59.139400507 Ry :2PP001: 2P* -50.841408193 Ry :2P 001: 2P -49.924001110 Ry :3S 001: 3S -5.803453504 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.418 0.000 0.000 -400.418 :1S 002: 1S -152.083125658 Ry :2S 002: 2S -11.711794307 Ry :2PP002: 2P* -8.117210980 Ry :2P 002: 2P -8.049893055 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508551315 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.456 0.000 0.000 -789.456 :1S 004: 1S -2844.632576622 Ry :2S 004: 2S -451.616777635 Ry :2PP004: 2P* -425.831077786 Ry :2P 004: 2P -395.465727826 Ry :3S 004: 3S -95.621693473 Ry :3PP004: 3P* -84.755730225 Ry :3P 004: 3P -78.837249404 Ry :3DD004: 3D* -59.815399623 Ry :3D 004: 3D -58.549242429 Ry :4S 004: 4S -18.327837220 Ry :4PP004: 4P* -14.331048241 Ry :4P 004: 4P -13.073310806 Ry :4DD004: 4D* -6.524970215 Ry :4D 004: 4D -6.306867439 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172709 0.000000 14883.140526 14889.313235 :RTO002: 2 12.234564 0.000000 2355.955040 2368.189604 :RTO003: 3 15.205324 0.000000 304.047014 319.252338 :RTO004: 4 321.392762 0.000000 350518.774983 350840.167745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7148284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187676 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000932 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002562 :DIS : CHARGE DISTANCE ( 0.0025532 for atom 1 spin 1) 0.0007549 :BIG check (qbig,qrms,qtot) 0.851D-03 0.909D-03 0.755D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74153 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.129D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.0283 Expected 0.0740 Next 0.0706 All 1.0476 :INFO : Bounds 0.447D-01 0.200D+00 0.142D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 1.028 PRED 0.074 NEXT 0.071 :INFO : DMIXM and Projections 0.447D-01 0.706D-01 :DIRP : |BROYD|= 0.529D-04 |PRATT|= 0.222D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.150D-02 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022355 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188867 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.317 0.000 0.000 43.317 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 43.317 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 43.317000000 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 -------- --------- :ITE378:378. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51710E+00 :EFG001: EFG = 1.43592 *10**21 V / m**2 V20 TOT/SRF= 1.24354 -0.07504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71796 0.00000 0.00000 -0.71796 0.00000 0.00000 0.00000 -0.71796 0.00000 0.00000 -0.71796 0.00000 0.00000 0.00000 1.43592 0.00000 0.00000 1.43592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.48700 *10**21 V / m**2 V20 TOT/SRF= -0.42175 -0.04954 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24350 0.00000 0.00000 0.24350 0.00000 0.00000 0.00000 0.24350 0.00000 0.00000 0.24350 0.00000 0.00000 0.00000 -0.48700 0.00000 0.00000 -0.48700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22724 *10**21 V / m**2 V20 TOT/SRF= 1.06282 -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 -0.61362 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 1.22724 0.00000 0.00000 1.22724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98242 *10**21 V / m**2 V20 TOT/SRF= 0.85080 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 0.98242 0.00000 0.00000 0.98242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.725 0.000 0.000 443.725 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 916.766 0.000 0.000 916.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4630964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749402E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749402E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127179E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127179E-02 :DEN : DENSITY INTEGRALS = -15949.623069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22439 -0.84268 v5,v5c,v5x -1.20921 -0.39458 -0.81463 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00364 -0.64516 v5,v5c,v5x 0.35849 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167981 -3.3167981 -3.3116920 -3.3116920 -3.3020136 :EIG00006: -3.3008645 -1.6921390 -1.6746942 -0.7685715 -0.6610165 :EIG00011: -0.5038529 -0.5038529 -0.4790072 -0.4688228 -0.4688228 :EIG00016: -0.3802791 -0.2201448 -0.1127435 0.2688512 0.3089996 :EIG00021: 0.3139313 0.3300325 0.3300325 0.3446782 0.3446782 :EIG00026: 0.3575112 0.4025034 0.4070863 0.4070863 0.4516069 :EIG00031: 0.4516069 0.5192685 0.5521470 0.5822836 0.5869498 :EIG00036: 0.5869498 0.6067752 0.7365103 0.7878910 0.8012709 :EIG00041: 0.8012709 0.8121140 0.8760250 0.8794426 0.8886227 :EIG00046: 0.8886227 0.8982278 0.8982278 0.8999814 0.9016817 :EIG00051: 0.9100528 0.9100528 0.9148219 0.9187739 0.9233493 :EIG00056: 0.9233493 0.9543931 0.9732467 0.9994751 1.0321874 :EIG00061: 1.0550766 1.0894872 1.1237988 1.1237988 1.1242862 :EIG00066: 1.1297818 1.1297818 1.2247249 1.2977814 1.2977814 :EIG00071: 1.3100877 1.3894793 1.4506408 1.4506408 1.4805334 :EIG00076: 1.5034680 1.5181765 1.5726079 1.6783341 1.6783341 :EIG00081: 1.7024063 1.7504847 1.7504847 1.9065192 1.9473487 :EIG00086: 1.9473487 1.9628536 1.9911416 1.9911416 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449793 2.00000000 :BAN00029: 29 0.402527 0.452479 2.00000000 :BAN00030: 30 0.425068 0.463623 2.00000000 :BAN00031: 31 0.451607 0.479762 2.00000000 :BAN00032: 32 0.466329 0.525239 2.00000000 :BAN00033: 33 0.492520 0.552147 2.00000000 :BAN00034: 34 0.495001 0.587346 1.99758649 :BAN00035: 35 0.523184 0.587346 1.99466979 :BAN00036: 36 0.532098 0.600362 1.77859630 :BAN00037: 37 0.551721 0.708699 0.12201053 :BAN00038: 38 0.553405 0.738204 0.10713689 :BAN00039: 39 0.629471 0.789152 0.00000000 :BAN00040: 40 0.629891 0.801271 0.00000000 :BAN00041: 41 0.792193 0.876198 0.00000000 :BAN00042: 42 0.812114 0.877504 0.00000000 :BAN00043: 43 0.856344 0.883551 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08502 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874783 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1199 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0728 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4115 6.0301 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.692822 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0979 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426702 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418769 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303816 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445916 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2881 0.3483 0.3602 0.3454 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.973167 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380396038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212136361 Ry :2S 001: 2S -59.139406573 Ry :2PP001: 2P* -50.841414173 Ry :2P 001: 2P -49.924007097 Ry :3S 001: 3S -5.803457976 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.411 0.000 0.000 -400.411 :1S 002: 1S -152.083127556 Ry :2S 002: 2S -11.711795676 Ry :2PP002: 2P* -8.117212391 Ry :2P 002: 2P -8.049894464 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508553009 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.415 0.000 0.000 -789.415 :1S 004: 1S -2844.632575110 Ry :2S 004: 2S -451.616776319 Ry :2PP004: 2P* -425.831076425 Ry :2P 004: 2P -395.465726481 Ry :3S 004: 3S -95.621692568 Ry :3PP004: 3P* -84.755729300 Ry :3P 004: 3P -78.837248501 Ry :3DD004: 3D* -59.815398661 Ry :3D 004: 3D -58.549241476 Ry :4S 004: 4S -18.327836763 Ry :4PP004: 4P* -14.331047796 Ry :4P 004: 4P -13.073310381 Ry :4DD004: 4D* -6.524969820 Ry :4D 004: 4D -6.306867051 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172703 0.000000 14883.140594 14889.313297 :RTO002: 2 12.234567 0.000000 2355.955053 2368.189620 :RTO003: 3 15.205327 0.000000 304.047015 319.252342 :RTO004: 4 321.392733 0.000000 350518.774978 350840.167712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7147982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8732567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187690 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022355 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188867 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000914 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002581 :DIS : CHARGE DISTANCE ( 0.0025810 for atom 1 spin 1) 0.0007622 :BIG check (qbig,qrms,qtot) 0.860D-03 0.919D-03 0.762D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74148 DISTAN 0.127D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.130D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.158D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0088 Expected 0.0706 Next 0.0700 All 1.0108 :INFO : Bounds 0.442D-01 0.200D+00 0.143D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 3.744 RED 1.009 PRED 0.071 NEXT 0.070 :INFO : DMIXM and Projections 0.442D-01 0.700D-01 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.227D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.940D-03 |PRATT|= 0.150D-02 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188900 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.314 0.000 0.000 43.314 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 43.314 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 43.314000000 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 -------- --------- :ITE379:379. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51709E+00 :EFG001: EFG = 1.43667 *10**21 V / m**2 V20 TOT/SRF= 1.24419 -0.07504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71833 0.00000 0.00000 -0.71833 0.00000 0.00000 0.00000 -0.71833 0.00000 0.00000 -0.71833 0.00000 0.00000 0.00000 1.43667 0.00000 0.00000 1.43667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.48786 *10**21 V / m**2 V20 TOT/SRF= -0.42250 -0.04955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24393 0.00000 0.00000 0.24393 0.00000 0.00000 0.00000 0.24393 0.00000 0.00000 0.24393 0.00000 0.00000 0.00000 -0.48786 0.00000 0.00000 -0.48786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22713 *10**21 V / m**2 V20 TOT/SRF= 1.06273 -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 -0.61357 0.00000 0.00000 -0.61357 0.00000 0.00000 0.00000 -0.61357 0.00000 0.00000 -0.61357 0.00000 0.00000 0.00000 1.22713 0.00000 0.00000 1.22713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98235 *10**21 V / m**2 V20 TOT/SRF= 0.85074 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49117 0.00000 0.00000 -0.49117 0.00000 0.00000 0.00000 -0.49117 0.00000 0.00000 -0.49117 0.00000 0.00000 0.00000 0.98235 0.00000 0.00000 0.98235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.818 0.000 0.000 443.818 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 917.067 0.000 0.000 917.067 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2853122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127170E-02 :DEN : DENSITY INTEGRALS = -15949.623789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22439 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61829 0.22439 -0.84268 v5,v5c,v5x -1.20920 -0.39458 -0.81462 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00364 -0.64515 v5,v5c,v5x 0.35849 1.00364 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167763 -3.3167763 -3.3116701 -3.3116701 -3.3020046 :EIG00006: -3.3008555 -1.6921396 -1.6746949 -0.7685681 -0.6610117 :EIG00011: -0.5038530 -0.5038530 -0.4790079 -0.4688230 -0.4688230 :EIG00016: -0.3802788 -0.2201456 -0.1127428 0.2688557 0.3090029 :EIG00021: 0.3139352 0.3300356 0.3300356 0.3446826 0.3446826 :EIG00026: 0.3575162 0.4025188 0.4070887 0.4070887 0.4516113 :EIG00031: 0.4516113 0.5192746 0.5521650 0.5822899 0.5869581 :EIG00036: 0.5869581 0.6067966 0.7365128 0.7878923 0.8012771 :EIG00041: 0.8012771 0.8121132 0.8760339 0.8794411 0.8886213 :EIG00046: 0.8886213 0.8982263 0.8982263 0.8999796 0.9016809 :EIG00051: 0.9100511 0.9100511 0.9148208 0.9187730 0.9233477 :EIG00056: 0.9233477 0.9543940 0.9732453 0.9994760 1.0321861 :EIG00061: 1.0550769 1.0894874 1.1237998 1.1237998 1.1242891 :EIG00066: 1.1297811 1.1297811 1.2247264 1.2977829 1.2977829 :EIG00071: 1.3100880 1.3894797 1.4506417 1.4506417 1.4805376 :EIG00076: 1.5034667 1.5181789 1.5726084 1.6783351 1.6783351 :EIG00081: 1.7024051 1.7504872 1.7504872 1.9065204 1.9473505 :EIG00086: 1.9473505 1.9628523 1.9911407 1.9911407 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383817 0.449796 2.00000000 :BAN00029: 29 0.402542 0.452483 2.00000000 :BAN00030: 30 0.425079 0.463629 2.00000000 :BAN00031: 31 0.451611 0.479775 2.00000000 :BAN00032: 32 0.466338 0.525246 2.00000000 :BAN00033: 33 0.492528 0.552165 2.00000000 :BAN00034: 34 0.495012 0.587354 1.99758419 :BAN00035: 35 0.523196 0.587354 1.99466228 :BAN00036: 36 0.532108 0.600368 1.77861345 :BAN00037: 37 0.551730 0.708706 0.12200626 :BAN00038: 38 0.553414 0.738207 0.10713382 :BAN00039: 39 0.629487 0.789157 0.00000000 :BAN00040: 40 0.629907 0.801277 0.00000000 :BAN00041: 41 0.792199 0.876197 0.00000000 :BAN00042: 42 0.812113 0.877503 0.00000000 :BAN00043: 43 0.856343 0.883551 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08503 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1198 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4115 6.0300 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.689691 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6830 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0175 -0.3373 0.0014 -1.4334 0.0004 -1.9353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0979 0.5003 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426726 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418760 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303818 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445930 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4835 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2881 0.3483 0.3603 0.3454 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.973189 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379954723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212112042 Ry :2S 001: 2S -59.139378676 Ry :2PP001: 2P* -50.841386553 Ry :2P 001: 2P -49.923979457 Ry :3S 001: 3S -5.803439265 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 -152.083122400 Ry :2S 002: 2S -11.711791550 Ry :2PP002: 2P* -8.117208171 Ry :2P 002: 2P -8.049890249 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508543327 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.693 0.000 0.000 -789.693 :1S 004: 1S -2844.632582501 Ry :2S 004: 2S -451.616783093 Ry :2PP004: 2P* -425.831083337 Ry :2P 004: 2P -395.465733344 Ry :3S 004: 3S -95.621697997 Ry :3PP004: 3P* -84.755734799 Ry :3P 004: 3P -78.837253921 Ry :3DD004: 3D* -59.815404284 Ry :3D 004: 3D -58.549247071 Ry :4S 004: 4S -18.327840082 Ry :4PP004: 4P* -14.331051029 Ry :4P 004: 4P -13.073313492 Ry :4DD004: 4D* -6.524972698 Ry :4D 004: 4D -6.306869889 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172734 0.000000 14883.140311 14889.313045 :RTO002: 2 12.234559 0.000000 2355.955022 2368.189581 :RTO003: 3 15.205309 0.000000 304.047010 319.252319 :RTO004: 4 321.392921 0.000000 350518.775153 350840.168075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7149250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8731648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188900 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002476 :DIS : CHARGE DISTANCE ( 0.0024574 for atom 1 spin 1) 0.0007296 :BIG check (qbig,qrms,qtot) 0.819D-03 0.875D-03 0.730D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74160 DISTAN 0.123D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.124D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9574 Expected 0.0700 Next 0.0688 All 0.9524 :INFO : Bounds 0.464D-01 0.200D+00 0.145D+01 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 0.957 PRED 0.070 NEXT 0.069 :INFO : DMIXM and Projections 0.464D-01 0.688D-01 :DIRP : |BROYD|= 0.379D-03 |PRATT|= 0.237D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.150D-02 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7288248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188906 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522153 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.347 0.000 0.000 43.347 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 43.347 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 43.347000000 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 -------- --------- :ITE380:380. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51708E+00 :EFG001: EFG = 1.43982 *10**21 V / m**2 V20 TOT/SRF= 1.24692 -0.07503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71991 0.00000 0.00000 -0.71991 0.00000 0.00000 0.00000 -0.71991 0.00000 0.00000 -0.71991 0.00000 0.00000 0.00000 1.43982 0.00000 0.00000 1.43982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.49001 *10**21 V / m**2 V20 TOT/SRF= -0.42436 -0.04957 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24501 0.00000 0.00000 0.24501 0.00000 0.00000 0.00000 0.24501 0.00000 0.00000 0.24501 0.00000 0.00000 0.00000 -0.49001 0.00000 0.00000 -0.49001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66549E+00 :EFG003: EFG = 1.22704 *10**21 V / m**2 V20 TOT/SRF= 1.06265 -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 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 -0.61352 0.00000 0.00000 -0.61352 0.00000 0.00000 0.00000 1.22704 0.00000 0.00000 1.22704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10357E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.991 0.000 0.000 443.991 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 917.929 0.000 0.000 917.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4633862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2851943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749335E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127169E-02 :DEN : DENSITY INTEGRALS = -15949.624576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22438 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61830 0.22438 -0.84268 v5,v5c,v5x -1.20919 -0.39458 -0.81461 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35849 1.00364 -0.64515 v5,v5c,v5x 0.35849 1.00364 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3167355 -3.3167355 -3.3116291 -3.3116291 -3.3019839 :EIG00006: -3.3008348 -1.6921451 -1.6747003 -0.7685707 -0.6610145 :EIG00011: -0.5038577 -0.5038577 -0.4790125 -0.4688277 -0.4688277 :EIG00016: -0.3802830 -0.2201444 -0.1127381 0.2688606 0.3090120 :EIG00021: 0.3139330 0.3300333 0.3300333 0.3446935 0.3446935 :EIG00026: 0.3575227 0.4025483 0.4070954 0.4070954 0.4516094 :EIG00031: 0.4516094 0.5192892 0.5521989 0.5823044 0.5869762 :EIG00036: 0.5869762 0.6068366 0.7365173 0.7878948 0.8012910 :EIG00041: 0.8012910 0.8121102 0.8760513 0.8794325 0.8886135 :EIG00046: 0.8886135 0.8982196 0.8982196 0.8999725 0.9016762 :EIG00051: 0.9100437 0.9100437 0.9148193 0.9187669 0.9233395 :EIG00056: 0.9233395 0.9543925 0.9732392 0.9994744 1.0321811 :EIG00061: 1.0550736 1.0894869 1.1238011 1.1238011 1.1242923 :EIG00066: 1.1297775 1.1297775 1.2247271 1.2977842 1.2977842 :EIG00071: 1.3100859 1.3894803 1.4506432 1.4506432 1.4805477 :EIG00076: 1.5034674 1.5181849 1.5726079 1.6783371 1.6783371 :EIG00081: 1.7024043 1.7504887 1.7504887 1.9065228 1.9473533 :EIG00086: 1.9473533 1.9628494 1.9911401 1.9911401 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383819 0.449803 2.00000000 :BAN00029: 29 0.402572 0.452484 2.00000000 :BAN00030: 30 0.425099 0.463629 2.00000000 :BAN00031: 31 0.451609 0.479801 2.00000000 :BAN00032: 32 0.466357 0.525261 2.00000000 :BAN00033: 33 0.492545 0.552199 2.00000000 :BAN00034: 34 0.495034 0.587372 1.99758001 :BAN00035: 35 0.523221 0.587372 1.99464696 :BAN00036: 36 0.532129 0.600382 1.77863872 :BAN00037: 37 0.551749 0.708720 0.12200205 :BAN00038: 38 0.553433 0.738214 0.10713225 :BAN00039: 39 0.629517 0.789166 0.00000000 :BAN00040: 40 0.629937 0.801291 0.00000000 :BAN00041: 41 0.792212 0.876189 0.00000000 :BAN00042: 42 0.812110 0.877498 0.00000000 :BAN00043: 43 0.856340 0.883546 0.00000000 Energy to separate low and high energystates: 0.16582 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08505 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1197 0.0246 2.0953 4.2789 0.0000 1.2554 1.3136 1.0727 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: 0.0968 -0.1869 6.0590 -3.2690 0.0898 -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: 0.2535 0.4000 0.3151 0.4116 6.0298 0.5064 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.684987 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0993 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1473 0.0176 -0.3373 0.0014 -1.4334 0.0004 -1.9354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6655 0.4113 0.0980 0.5004 0.0098 0.5105 :VZZ002: EFG INSIDE SPHERE 2 = -0.426753 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418766 :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 -0.6657 0.1815 -0.5478 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303758 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.445956 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6658 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3572 0.2881 0.3484 0.3603 0.3453 0.1563 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.973447 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379271765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212067351 Ry :2S 001: 2S -59.139326561 Ry :2PP001: 2P* -50.841335040 Ry :2P 001: 2P -49.923927898 Ry :3S 001: 3S -5.803403089 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.574 0.000 0.000 -400.574 :1S 002: 1S -152.083111895 Ry :2S 002: 2S -11.711780548 Ry :2PP002: 2P* -8.117197179 Ry :2P 002: 2P -8.049879258 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508543045 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 -2844.632599278 Ry :2S 004: 2S -451.616799031 Ry :2PP004: 2P* -425.831099439 Ry :2P 004: 2P -395.465749387 Ry :3S 004: 3S -95.621712430 Ry :3PP004: 3P* -84.755749315 Ry :3P 004: 3P -78.837268338 Ry :3DD004: 3D* -59.815418929 Ry :3D 004: 3D -58.549261685 Ry :4S 004: 4S -18.327851461 Ry :4PP004: 4P* -14.331062250 Ry :4P 004: 4P -13.073324502 Ry :4DD004: 4D* -6.524983251 Ry :4D 004: 4D -6.306880368 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172781 0.000000 14883.139983 14889.312764 :RTO002: 2 12.234526 0.000000 2355.955011 2368.189537 :RTO003: 3 15.205304 0.000000 304.047006 319.252309 :RTO004: 4 321.393289 0.000000 350518.775514 350840.168803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7151353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4431521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7288248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188906 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001002 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002261 :DIS : CHARGE DISTANCE ( 0.0022323 for atom 1 spin 1) 0.0006642 :BIG check (qbig,qrms,qtot) 0.744D-03 0.795D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74166 DISTAN 0.113D-02 % :CHARG: CLM CHARGE TOTAL 6.14388 DISTAN 0.113D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.277D+01 :INFO : Block 5 0.152D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9156 Expected 0.0688 Next 0.0542 All 0.9097 :INFO : Bounds 0.510D-01 0.200D+00 0.184D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 0.916 PRED 0.069 NEXT 0.054 :INFO : DMIXM and Projections 0.510D-01 0.542D-01 :DIRP : |BROYD|= 0.999D-03 |PRATT|= 0.247D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.391D-02 |PRATT|= 0.150D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.417 0.000 0.000 43.417 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.474 0.000 0.000 127.474 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.417 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.474 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.474000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51707E+00 :EFG001: EFG = 1.45157 *10**21 V / m**2 V20 TOT/SRF= 1.25710 -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 -0.72579 0.00000 0.00000 -0.72579 0.00000 0.00000 0.00000 -0.72579 0.00000 0.00000 -0.72579 0.00000 0.00000 0.00000 1.45157 0.00000 0.00000 1.45157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.49650 *10**21 V / m**2 V20 TOT/SRF= -0.42999 -0.04962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24825 0.00000 0.00000 0.24825 0.00000 0.00000 0.00000 0.24825 0.00000 0.00000 0.24825 0.00000 0.00000 0.00000 -0.49650 0.00000 0.00000 -0.49650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66546E+00 :EFG003: EFG = 1.22699 *10**21 V / m**2 V20 TOT/SRF= 1.06260 -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 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 -0.61349 0.00000 0.00000 -0.61349 0.00000 0.00000 0.00000 1.22699 0.00000 0.00000 1.22699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10356E+00 :EFG004: EFG = 0.98021 *10**21 V / m**2 V20 TOT/SRF= 0.84889 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49011 0.00000 0.00000 -0.49011 0.00000 0.00000 0.00000 -0.49011 0.00000 0.00000 -0.49011 0.00000 0.00000 0.00000 0.98021 0.00000 0.00000 0.98021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.333 0.000 0.000 444.333 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.455 0.000 0.000 920.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4637703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4637703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848858E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749303E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749303E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127187E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127187E-02 :DEN : DENSITY INTEGRALS = -15949.625445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22435 -0.39456 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61833 0.22435 -0.84268 v5,v5c,v5x -1.20914 -0.39456 -0.81459 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35848 1.00363 -0.64515 v5,v5c,v5x 0.35848 1.00363 -0.64515 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3166333 -3.3166333 -3.3115265 -3.3115265 -3.3019263 :EIG00006: -3.3007771 -1.6921695 -1.6747239 -0.7685970 -0.6610475 :EIG00011: -0.5038810 -0.5038810 -0.4790321 -0.4688498 -0.4688498 :EIG00016: -0.3803043 -0.2201339 -0.1127172 0.2688654 0.3090412 :EIG00021: 0.3139066 0.3300092 0.3300092 0.3447270 0.3447270 :EIG00026: 0.3575331 0.4026255 0.4071180 0.4071180 0.4515822 :EIG00031: 0.4515822 0.5193319 0.5522856 0.5823453 0.5870271 :EIG00036: 0.5870271 0.6069372 0.7365277 0.7878999 0.8013309 :EIG00041: 0.8013309 0.8120985 0.8760984 0.8793983 0.8885831 :EIG00046: 0.8885831 0.8981945 0.8981945 0.8999458 0.9016575 :EIG00051: 0.9100159 0.9100159 0.9148169 0.9187414 0.9233076 :EIG00056: 0.9233076 0.9543806 0.9732166 0.9994628 1.0321632 :EIG00061: 1.0550558 1.0894836 1.1238036 1.1238036 1.1242948 :EIG00066: 1.1297638 1.1297638 1.2247251 1.2977841 1.2977841 :EIG00071: 1.3100746 1.3894823 1.4506473 1.4506473 1.4805790 :EIG00076: 1.5034769 1.5182036 1.5726032 1.6783433 1.6783433 :EIG00081: 1.7024072 1.7504854 1.7504854 1.9065289 1.9473586 :EIG00086: 1.9473586 1.9628420 1.9911409 1.9911409 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449823 2.00000000 :BAN00029: 29 0.402649 0.452471 2.00000000 :BAN00030: 30 0.425147 0.463607 2.00000000 :BAN00031: 31 0.451582 0.479870 2.00000000 :BAN00032: 32 0.466408 0.525304 2.00000000 :BAN00033: 33 0.492589 0.552286 2.00000000 :BAN00034: 34 0.495092 0.587421 1.99756931 :BAN00035: 35 0.523286 0.587421 1.99459949 :BAN00036: 36 0.532186 0.600419 1.77870161 :BAN00037: 37 0.551800 0.708757 0.12199595 :BAN00038: 38 0.553486 0.738229 0.10713363 :BAN00039: 39 0.629596 0.789193 0.00000000 :BAN00040: 40 0.630015 0.801331 0.00000000 :BAN00041: 41 0.792249 0.876157 0.00000000 :BAN00042: 42 0.812098 0.877476 0.00000000 :BAN00043: 43 0.856327 0.883527 0.00000000 Energy to separate low and high energystates: 0.16585 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08509 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3742 6.1192 0.0246 2.0953 4.2789 0.0000 1.2555 1.3134 1.0725 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: 0.0968 -0.1869 6.0590 -3.2689 0.0898 -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: 0.2535 0.4000 0.3152 0.4116 6.0294 0.5064 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.675051 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5624 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4334 0.0004 -1.9355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6656 0.4114 0.0980 0.5004 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.426820 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418827 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6234 0.0092 -0.6570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3936 4.3113 0.3252 0.0161 0.3683 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.303470 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446019 :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 0.3807 0.1626 1.6677 3.3363 0.0000 0.0456 0.0478 0.0938 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7158 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2881 0.3484 0.3603 0.3454 0.1564 0.3733 :VZZ004: EFG INSIDE SPHERE 4 = 0.974310 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377882435 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211963208 Ry :2S 001: 2S -59.139201144 Ry :2PP001: 2P* -50.841211526 Ry :2P 001: 2P -49.923804231 Ry :3S 001: 3S -5.803310962 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.749 0.000 0.000 -400.749 :1S 002: 1S -152.083079945 Ry :2S 002: 2S -11.711742969 Ry :2PP002: 2P* -8.117159961 Ry :2P 002: 2P -8.049842032 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508581762 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.645 0.000 0.000 -792.645 :1S 004: 1S -2844.632644644 Ry :2S 004: 2S -451.616843152 Ry :2PP004: 2P* -425.831143738 Ry :2P 004: 2P -395.465793618 Ry :3S 004: 3S -95.621755447 Ry :3PP004: 3P* -84.755792402 Ry :3P 004: 3P -78.837311329 Ry :3DD004: 3D* -59.815462074 Ry :3D 004: 3D -58.549304803 Ry :4S 004: 4S -18.327890080 Ry :4PP004: 4P* -14.331100543 Ry :4P 004: 4P -13.073362389 Ry :4DD004: 4D* -6.525020123 Ry :4D 004: 4D -6.306917088 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172864 0.000000 14883.139719 14889.312583 :RTO002: 2 12.234394 0.000000 2355.955081 2368.189475 :RTO003: 3 15.205354 0.000000 304.047007 319.252361 :RTO004: 4 321.394213 0.000000 350518.776252 350840.170466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7156054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8725640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188275 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000411 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001683 :DIS : CHARGE DISTANCE ( 0.0016931 for atom 1 spin 1) 0.0004942 :BIG check (qbig,qrms,qtot) 0.564D-03 0.602D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74149 DISTAN 0.883D-03 % :CHARG: CLM CHARGE TOTAL 6.14387 DISTAN 0.859D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.483D+00 :INFO : Block 3 0.250D+01 :INFO : Block 4 0.314D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.7725 Expected 0.0542 Next 0.1448 All 0.7642 :INFO : Bounds 0.668D-01 0.200D+00 0.691D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.813 RED 0.773 PRED 0.054 NEXT 0.145 :INFO : DMIXM and Projections 0.668D-01 0.145D+00 :DIRP : |BROYD|= 0.364D-02 |PRATT|= 0.306D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.151D-02 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.522049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.584 0.000 0.000 43.584 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.810 0.000 0.000 127.810 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.584 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.810 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.584000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.810000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51704E+00 :EFG001: EFG = 1.47379 *10**21 V / m**2 V20 TOT/SRF= 1.27634 -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 -0.73690 0.00000 0.00000 -0.73690 0.00000 0.00000 0.00000 -0.73690 0.00000 0.00000 -0.73690 0.00000 0.00000 0.00000 1.47379 0.00000 0.00000 1.47379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51450 *10**21 V / m**2 V20 TOT/SRF= -0.44557 -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 0.25725 0.00000 0.00000 0.25725 0.00000 0.00000 0.00000 0.25725 0.00000 0.00000 0.25725 0.00000 0.00000 0.00000 -0.51450 0.00000 0.00000 -0.51450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22592 *10**21 V / m**2 V20 TOT/SRF= 1.06168 -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 -0.61296 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 = 0.10352E+00 :EFG004: EFG = 0.98001 *10**21 V / m**2 V20 TOT/SRF= 0.84871 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49001 0.00000 0.00000 -0.49001 0.00000 0.00000 0.00000 -0.49001 0.00000 0.00000 -0.49001 0.00000 0.00000 0.00000 0.98001 0.00000 0.00000 0.98001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.958 0.000 0.000 444.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 924.674 0.000 0.000 924.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748958E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748958E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127023E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127023E-02 :DEN : DENSITY INTEGRALS = -15949.634096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22429 -0.39449 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61838 0.22429 -0.84268 v5,v5c,v5x -1.20901 -0.39449 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163090 -3.3163090 -3.3112010 -3.3112010 -3.3017487 :EIG00006: -3.3005994 -1.6922194 -1.6747732 -0.7686355 -0.6610905 :EIG00011: -0.5039275 -0.5039275 -0.4790740 -0.4688959 -0.4688959 :EIG00016: -0.3803418 -0.2201003 -0.1126596 0.2689001 0.3091217 :EIG00021: 0.3138695 0.3299766 0.3299766 0.3448285 0.3448285 :EIG00026: 0.3575849 0.4028706 0.4071890 0.4071890 0.4515507 :EIG00031: 0.4515507 0.5194590 0.5525608 0.5824643 0.5871838 :EIG00036: 0.5871838 0.6072570 0.7365587 0.7879154 0.8014486 :EIG00041: 0.8014486 0.8120690 0.8762499 0.8793326 0.8885226 :EIG00046: 0.8885226 0.8981413 0.8981413 0.8998881 0.9016213 :EIG00051: 0.9099584 0.9099584 0.9148111 0.9186936 0.9232455 :EIG00056: 0.9232455 0.9543558 0.9731757 0.9994453 1.0321275 :EIG00061: 1.0550214 1.0894841 1.1238168 1.1238168 1.1243105 :EIG00066: 1.1297389 1.1297389 1.2247350 1.2977924 1.2977924 :EIG00071: 1.3100547 1.3894920 1.4506641 1.4506641 1.4806710 :EIG00076: 1.5034966 1.5182558 1.5725958 1.6783648 1.6783648 :EIG00081: 1.7024209 1.7504923 1.7504923 1.9065469 1.9473807 :EIG00086: 1.9473807 1.9628270 1.9911417 1.9911417 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383825 0.449892 2.00000000 :BAN00029: 29 0.402894 0.452469 2.00000000 :BAN00030: 30 0.425327 0.463590 2.00000000 :BAN00031: 31 0.451551 0.480086 2.00000000 :BAN00032: 32 0.466566 0.525435 2.00000000 :BAN00033: 33 0.492724 0.552561 2.00000000 :BAN00034: 34 0.495277 0.587574 1.99751874 :BAN00035: 35 0.523493 0.587574 1.99442480 :BAN00036: 36 0.532360 0.600528 1.77896270 :BAN00037: 37 0.551955 0.708870 0.12196614 :BAN00038: 38 0.553645 0.738277 0.10712762 :BAN00039: 39 0.629844 0.789273 0.00000000 :BAN00040: 40 0.630262 0.801449 0.00000000 :BAN00041: 41 0.792357 0.876096 0.00000000 :BAN00042: 42 0.812069 0.877435 0.00000000 :BAN00043: 43 0.856300 0.883490 0.00000000 Energy to separate low and high energystates: 0.16591 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08522 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1177 0.0246 2.0954 4.2789 0.0000 1.2556 1.3131 1.0718 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: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2535 0.4001 0.3152 0.4116 6.0279 0.5066 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.641912 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0994 0.0103 0.5625 1.1208 0.0000 0.0169 0.0238 0.0227 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: 1.0289 -0.1472 0.0176 -0.3371 0.0014 -1.4334 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4110 1.6658 0.4114 0.0980 0.5005 0.0098 0.5108 :VZZ002: EFG INSIDE SPHERE 2 = -0.427281 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3683 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303071 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446218 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3572 0.2882 0.3485 0.3603 0.3454 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.974567 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.372420127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7652667311 = 26.1529770372 sum_i Sigma_oo(i)*n(i)/2= 81.7415703571 *n/2= 81.7490585539 :EORB -0.58560664805 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211624315 Ry :2S 001: 2S -59.138803130 Ry :2PP001: 2P* -50.840818687 Ry :2P 001: 2P -49.923410984 Ry :3S 001: 3S -5.803020641 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.975 0.000 0.000 -400.975 :1S 002: 1S -152.082942935 Ry :2S 002: 2S -11.711616400 Ry :2PP002: 2P* -8.117032362 Ry :2P 002: 2P -8.049714503 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508622048 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 796.348 0.000 0.000 -796.348 :1S 004: 1S -2844.632743193 Ry :2S 004: 2S -451.616937718 Ry :2PP004: 2P* -425.831239028 Ry :2P 004: 2P -395.465888645 Ry :3S 004: 3S -95.621844294 Ry :3PP004: 3P* -84.755881562 Ry :3P 004: 3P -78.837400125 Ry :3DD004: 3D* -59.815551673 Ry :3D 004: 3D -58.549394284 Ry :4S 004: 4S -18.327967396 Ry :4PP004: 4P* -14.331177206 Ry :4P 004: 4P -13.073438199 Ry :4DD004: 4D* -6.525093950 Ry :4D 004: 4D -6.306990605 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173135 0.000000 14883.137756 14889.310891 :RTO002: 2 12.233992 0.000000 2355.954898 2368.188890 :RTO003: 3 15.205394 0.000000 304.046998 319.252392 :RTO004: 4 321.396536 0.000000 350518.777314 350840.173850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025564 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0001369 for atom 1 spin 1) 0.0000716 :BIG check (qbig,qrms,qtot) 0.456D-04 0.578D-04 0.716D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74192 DISTAN 0.385D-03 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.854D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.197D+01 :INFO : Block 4 0.254D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.3165 Expected 0.1448 Next 0.9666 All 0.1241 :INFO : Bounds 0.134D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.317 PRED 0.145 NEXT 0.967 :INFO : DMIXM and Projections 0.103D+00 0.967D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.177D-03 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.288D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.521810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.983 0.000 0.000 43.983 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.326 0.000 0.000 128.326 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 43.983 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.326 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 43.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.326000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.47826 *10**21 V / m**2 V20 TOT/SRF= 1.28021 -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 -0.73913 0.00000 0.00000 -0.73913 0.00000 0.00000 0.00000 -0.73913 0.00000 0.00000 -0.73913 0.00000 0.00000 0.00000 1.47826 0.00000 0.00000 1.47826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51444 *10**21 V / m**2 V20 TOT/SRF= -0.44551 -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 0.25722 0.00000 0.00000 0.25722 0.00000 0.00000 0.00000 0.25722 0.00000 0.00000 0.25722 0.00000 0.00000 0.00000 -0.51444 0.00000 0.00000 -0.51444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22586 *10**21 V / m**2 V20 TOT/SRF= 1.06162 -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 -0.61293 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 1.22586 0.00000 0.00000 1.22586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.98031 *10**21 V / m**2 V20 TOT/SRF= 0.84898 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49016 0.00000 0.00000 -0.49016 0.00000 0.00000 0.00000 -0.49016 0.00000 0.00000 -0.49016 0.00000 0.00000 0.00000 0.98031 0.00000 0.00000 0.98031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.618 0.000 0.000 444.618 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 923.317 0.000 0.000 923.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748943E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748943E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126988E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126988E-02 :DEN : DENSITY INTEGRALS = -15949.635329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22430 -0.39447 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22430 -0.84268 v5,v5c,v5x -1.20898 -0.39447 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163024 -3.3163024 -3.3111944 -3.3111944 -3.3017546 :EIG00006: -3.3006052 -1.6922194 -1.6747737 -0.7686316 -0.6610828 :EIG00011: -0.5039279 -0.5039279 -0.4790742 -0.4688972 -0.4688972 :EIG00016: -0.3803384 -0.2200924 -0.1126549 0.2689044 0.3091213 :EIG00021: 0.3138734 0.3299815 0.3299815 0.3448311 0.3448311 :EIG00026: 0.3575909 0.4028812 0.4071944 0.4071944 0.4515576 :EIG00031: 0.4515576 0.5194561 0.5525705 0.5824600 0.5871858 :EIG00036: 0.5871858 0.6072661 0.7365571 0.7879113 0.8014476 :EIG00041: 0.8014476 0.8120658 0.8762577 0.8793371 0.8885251 :EIG00046: 0.8885251 0.8981422 0.8981422 0.8998887 0.9016227 :EIG00051: 0.9099606 0.9099606 0.9148120 0.9186964 0.9232488 :EIG00056: 0.9232488 0.9543523 0.9731799 0.9994456 1.0321292 :EIG00061: 1.0550204 1.0894864 1.1238188 1.1238188 1.1243085 :EIG00066: 1.1297424 1.1297424 1.2247382 1.2977929 1.2977929 :EIG00071: 1.3100551 1.3894933 1.4506661 1.4506661 1.4806743 :EIG00076: 1.5034981 1.5182554 1.5725949 1.6783662 1.6783662 :EIG00081: 1.7024277 1.7504938 1.7504938 1.9065449 1.9473812 :EIG00086: 1.9473812 1.9628292 1.9911420 1.9911420 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383831 0.449898 2.00000000 :BAN00029: 29 0.402905 0.452475 2.00000000 :BAN00030: 30 0.425335 0.463596 2.00000000 :BAN00031: 31 0.451558 0.480092 2.00000000 :BAN00032: 32 0.466568 0.525433 2.00000000 :BAN00033: 33 0.492723 0.552571 2.00000000 :BAN00034: 34 0.495281 0.587576 1.99751308 :BAN00035: 35 0.523497 0.587576 1.99439550 :BAN00036: 36 0.532361 0.600524 1.77903154 :BAN00037: 37 0.551958 0.708870 0.12194894 :BAN00038: 38 0.553648 0.738276 0.10711095 :BAN00039: 39 0.629850 0.789271 0.00000000 :BAN00040: 40 0.630267 0.801448 0.00000000 :BAN00041: 41 0.792356 0.876100 0.00000000 :BAN00042: 42 0.812066 0.877438 0.00000000 :BAN00043: 43 0.856299 0.883491 0.00000000 Energy to separate low and high energystates: 0.16592 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08522 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0246 2.0954 4.2791 0.0000 1.2512 1.3121 1.0655 2.4887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.383413 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480330 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302296 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446303 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.979114 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375328563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211640785 Ry :2S 001: 2S -59.138813886 Ry :2PP001: 2P* -50.840830335 Ry :2P 001: 2P -49.923422549 Ry :3S 001: 3S -5.803018721 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.702 0.000 0.000 -400.702 :1S 002: 1S -152.082928955 Ry :2S 002: 2S -11.711607019 Ry :2PP002: 2P* -8.117022606 Ry :2P 002: 2P -8.049704766 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508610740 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.154 0.000 0.000 -795.154 :1S 004: 1S -2844.632726690 Ry :2S 004: 2S -451.616922486 Ry :2PP004: 2P* -425.831223523 Ry :2P 004: 2P -395.465873236 Ry :3S 004: 3S -95.621831862 Ry :3PP004: 3P* -84.755868979 Ry :3P 004: 3P -78.837387720 Ry :3DD004: 3D* -59.815538830 Ry :3D 004: 3D -58.549381499 Ry :4S 004: 4S -18.327960224 Ry :4PP004: 4P* -14.331170273 Ry :4P 004: 4P -13.073431597 Ry :4DD004: 4D* -6.525087999 Ry :4D 004: 4D -6.306984764 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170591 0.000000 14883.138152 14889.308743 :RTO002: 2 12.232677 0.000000 2355.954883 2368.187560 :RTO003: 3 15.205377 0.000000 304.046995 319.252373 :RTO004: 4 321.396423 0.000000 350518.776590 350840.173013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189182 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000854 :DIS : CHARGE DISTANCE ( 0.0012747 for atom 1 spin 1) 0.0004740 :BIG check (qbig,qrms,qtot) 0.425D-03 0.486D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74190 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.126D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.185D+01 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 10.8155 Expected 0.9666 Next 0.0809 All 11.9121 :INFO : Bounds 0.517D-01 0.200D+00 0.124D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.096 RED 10.815 PRED 0.967 NEXT 0.081 :INFO : DMIXM and Projections 0.517D-01 0.809D-01 :DIRP : |BROYD|= 0.986D-04 |PRATT|= 0.369D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.293D-03 |PRATT|= 0.171D-02 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188759 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.916 0.000 0.000 43.916 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.163 0.000 0.000 128.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.916 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.163 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.163000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51705E+00 :EFG001: EFG = 1.47470 *10**21 V / m**2 V20 TOT/SRF= 1.27712 -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 -0.73735 0.00000 0.00000 -0.73735 0.00000 0.00000 0.00000 -0.73735 0.00000 0.00000 -0.73735 0.00000 0.00000 0.00000 1.47470 0.00000 0.00000 1.47470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.51422 *10**21 V / m**2 V20 TOT/SRF= -0.44533 -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 0.25711 0.00000 0.00000 0.25711 0.00000 0.00000 0.00000 0.25711 0.00000 0.00000 0.25711 0.00000 0.00000 0.00000 -0.51422 0.00000 0.00000 -0.51422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22588 *10**21 V / m**2 V20 TOT/SRF= 1.06164 -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 -0.61294 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 1.22588 0.00000 0.00000 1.22588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.98041 *10**21 V / m**2 V20 TOT/SRF= 0.84906 0.00478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 -0.49020 0.00000 0.00000 -0.49020 0.00000 0.00000 0.00000 0.98041 0.00000 0.00000 0.98041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.756 0.000 0.000 444.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.837 0.000 0.000 923.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4650730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748948E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748948E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126998E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126998E-02 :DEN : DENSITY INTEGRALS = -15949.634697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22430 -0.39448 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61838 0.22430 -0.84268 v5,v5c,v5x -1.20900 -0.39448 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163112 -3.3163112 -3.3112032 -3.3112032 -3.3017525 :EIG00006: -3.3006032 -1.6922185 -1.6747725 -0.7686334 -0.6610866 :EIG00011: -0.5039269 -0.5039269 -0.4790734 -0.4688958 -0.4688958 :EIG00016: -0.3803395 -0.2200962 -0.1126578 0.2689014 0.3091205 :EIG00021: 0.3138715 0.3299792 0.3299792 0.3448290 0.3448290 :EIG00026: 0.3575870 0.4028718 0.4071912 0.4071912 0.4515542 :EIG00031: 0.4515542 0.5194567 0.5525610 0.5824609 0.5871832 :EIG00036: 0.5871832 0.6072560 0.7365572 0.7879133 0.8014466 :EIG00041: 0.8014466 0.8120679 0.8762515 0.8793364 0.8885253 :EIG00046: 0.8885253 0.8981429 0.8981429 0.8998896 0.9016228 :EIG00051: 0.9099609 0.9099609 0.9148120 0.9186961 0.9232487 :EIG00056: 0.9232487 0.9543542 0.9731791 0.9994457 1.0321294 :EIG00061: 1.0550214 1.0894856 1.1238176 1.1238176 1.1243090 :EIG00066: 1.1297413 1.1297413 1.2247367 1.2977925 1.2977925 :EIG00071: 1.3100553 1.3894927 1.4506649 1.4506649 1.4806714 :EIG00076: 1.5034975 1.5182549 1.5725954 1.6783655 1.6783655 :EIG00081: 1.7024248 1.7504929 1.7504929 1.9065457 1.9473806 :EIG00086: 1.9473806 1.9628288 1.9911422 1.9911422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383828 0.449894 2.00000000 :BAN00029: 29 0.402896 0.452472 2.00000000 :BAN00030: 30 0.425328 0.463593 2.00000000 :BAN00031: 31 0.451554 0.480086 2.00000000 :BAN00032: 32 0.466565 0.525433 2.00000000 :BAN00033: 33 0.492722 0.552561 2.00000000 :BAN00034: 34 0.495276 0.587573 1.99751650 :BAN00035: 35 0.523492 0.587573 1.99441080 :BAN00036: 36 0.532358 0.600525 1.77899098 :BAN00037: 37 0.551954 0.708868 0.12196006 :BAN00038: 38 0.553644 0.738275 0.10712166 :BAN00039: 39 0.629843 0.789271 0.00000000 :BAN00040: 40 0.630261 0.801447 0.00000000 :BAN00041: 41 0.792355 0.876099 0.00000000 :BAN00042: 42 0.812068 0.877438 0.00000000 :BAN00043: 43 0.856300 0.883491 0.00000000 Energy to separate low and high energystates: 0.16592 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08522 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0246 2.0954 4.2791 0.0000 1.2512 1.3121 1.0655 2.4887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.386136 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6650 0.4112 0.0982 0.5007 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480220 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302267 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5308 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.979498 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375514108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211637056 Ry :2S 001: 2S -59.138814552 Ry :2PP001: 2P* -50.840830409 Ry :2P 001: 2P -49.923422677 Ry :3S 001: 3S -5.803023919 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.818 0.000 0.000 -400.818 :1S 002: 1S -152.082936614 Ry :2S 002: 2S -11.711612951 Ry :2PP002: 2P* -8.117028687 Ry :2P 002: 2P -8.049710839 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508617244 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.612 0.000 0.000 -795.612 :1S 004: 1S -2844.632732295 Ry :2S 004: 2S -451.616927542 Ry :2PP004: 2P* -425.831228702 Ry :2P 004: 2P -395.465878372 Ry :3S 004: 3S -95.621835622 Ry :3PP004: 3P* -84.755872808 Ry :3P 004: 3P -78.837391469 Ry :3DD004: 3D* -59.815542782 Ry :3D 004: 3D -58.549385424 Ry :4S 004: 4S -18.327961743 Ry :4PP004: 4P* -14.331171699 Ry :4P 004: 4P -13.073432891 Ry :4DD004: 4D* -6.525089049 Ry :4D 004: 4D -6.306985772 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170594 0.000000 14883.137964 14889.308558 :RTO002: 2 12.232695 0.000000 2355.954883 2368.187578 :RTO003: 3 15.205392 0.000000 304.046998 319.252390 :RTO004: 4 321.396394 0.000000 350518.776883 350840.173277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189285 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434928 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188759 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005005 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000856 :DIS : CHARGE DISTANCE ( 0.0012608 for atom 1 spin 1) 0.0004723 :BIG check (qbig,qrms,qtot) 0.420D-03 0.481D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74193 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.125D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.174D+01 :INFO : Block 4 0.261D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.9981 Expected 0.0809 Next 0.0443 All 0.9936 :INFO : Bounds 0.521D-01 0.200D+00 0.226D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.057 RED 0.998 PRED 0.081 NEXT 0.044 :INFO : DMIXM and Projections 0.521D-01 0.443D-01 :DIRP : |BROYD|= 0.643D-03 |PRATT|= 0.369D-03 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.171D-02 ANGLE= 119.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188928 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520299 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.938 0.000 0.000 43.938 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.225 0.000 0.000 128.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.938 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.225000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.49878 *10**21 V / m**2 V20 TOT/SRF= 1.29798 -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 -0.74939 0.00000 0.00000 -0.74939 0.00000 0.00000 0.00000 -0.74939 0.00000 0.00000 -0.74939 0.00000 0.00000 0.00000 1.49878 0.00000 0.00000 1.49878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51450 *10**21 V / m**2 V20 TOT/SRF= -0.44557 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.25725 0.00000 0.00000 0.25725 0.00000 0.00000 0.00000 0.25725 0.00000 0.00000 0.25725 0.00000 0.00000 0.00000 -0.51450 0.00000 0.00000 -0.51450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22601 *10**21 V / m**2 V20 TOT/SRF= 1.06175 -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 -0.61300 0.00000 0.00000 -0.61300 0.00000 0.00000 0.00000 -0.61300 0.00000 0.00000 -0.61300 0.00000 0.00000 0.00000 1.22601 0.00000 0.00000 1.22601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.97873 *10**21 V / m**2 V20 TOT/SRF= 0.84760 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48936 0.00000 0.00000 -0.48936 0.00000 0.00000 0.00000 -0.48936 0.00000 0.00000 -0.48936 0.00000 0.00000 0.00000 0.97873 0.00000 0.00000 0.97873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.908 0.000 0.000 443.908 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.464 0.000 0.000 920.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838907E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748972E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126975E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126975E-02 :DEN : DENSITY INTEGRALS = -15949.637686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22433 -0.39441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22433 -0.84268 v5,v5c,v5x -1.20892 -0.39441 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162848 -3.3162848 -3.3111769 -3.3111769 -3.3017827 :EIG00006: -3.3006334 -1.6922202 -1.6747756 -0.7686203 -0.6610622 :EIG00011: -0.5039292 -0.5039292 -0.4790750 -0.4689004 -0.4689004 :EIG00016: -0.3803307 -0.2200769 -0.1126458 0.2689157 0.3091184 :EIG00021: 0.3138848 0.3299946 0.3299946 0.3448322 0.3448322 :EIG00026: 0.3576054 0.4029079 0.4072032 0.4072032 0.4515756 :EIG00031: 0.4515756 0.5194406 0.5525960 0.5824449 0.5871845 :EIG00036: 0.5871845 0.6072912 0.7365541 0.7878999 0.8014424 :EIG00041: 0.8014424 0.8120576 0.8762752 0.8793453 0.8885285 :EIG00046: 0.8885285 0.8981431 0.8981431 0.8998886 0.9016247 :EIG00051: 0.9099638 0.9099638 0.9148115 0.9187016 0.9232540 :EIG00056: 0.9232540 0.9543452 0.9731865 0.9994464 1.0321303 :EIG00061: 1.0550180 1.0894896 1.1238235 1.1238235 1.1243049 :EIG00066: 1.1297489 1.1297489 1.2247440 1.2977944 1.2977944 :EIG00071: 1.3100547 1.3894952 1.4506706 1.4506706 1.4806810 :EIG00076: 1.5034995 1.5182537 1.5725931 1.6783674 1.6783674 :EIG00081: 1.7024394 1.7504980 1.7504980 1.9065391 1.9473822 :EIG00086: 1.9473822 1.9628309 1.9911407 1.9911407 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383845 0.449907 2.00000000 :BAN00029: 29 0.402932 0.452489 2.00000000 :BAN00030: 30 0.425356 0.463614 2.00000000 :BAN00031: 31 0.451576 0.480106 2.00000000 :BAN00032: 32 0.466567 0.525418 2.00000000 :BAN00033: 33 0.492720 0.552596 2.00000000 :BAN00034: 34 0.495287 0.587575 1.99750093 :BAN00035: 35 0.523503 0.587575 1.99433868 :BAN00036: 36 0.532358 0.600512 1.77922005 :BAN00037: 37 0.551967 0.708867 0.12189337 :BAN00038: 38 0.553654 0.738275 0.10705486 :BAN00039: 39 0.629862 0.789265 0.00000000 :BAN00040: 40 0.630279 0.801442 0.00000000 :BAN00041: 41 0.792350 0.876105 0.00000000 :BAN00042: 42 0.812058 0.877441 0.00000000 :BAN00043: 43 0.856295 0.883491 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2513 1.3120 1.0654 2.4887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.371509 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0175 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480864 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418864 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302439 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446318 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3490 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.977409 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.374907549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211691596 Ry :2S 001: 2S -59.138844694 Ry :2PP001: 2P* -50.840863989 Ry :2P 001: 2P -49.923455944 Ry :3S 001: 3S -5.803017334 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.105 0.000 0.000 -400.105 :1S 002: 1S -152.082903257 Ry :2S 002: 2S -11.711587467 Ry :2PP002: 2P* -8.117002494 Ry :2P 002: 2P -8.049684685 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508578452 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.636 0.000 0.000 -792.636 :1S 004: 1S -2844.632688818 Ry :2S 004: 2S -451.616888060 Ry :2PP004: 2P* -425.831188321 Ry :2P 004: 2P -395.465838309 Ry :3S 004: 3S -95.621805394 Ry :3PP004: 3P* -84.755842091 Ry :3P 004: 3P -78.837361314 Ry :3DD004: 3D* -59.815511199 Ry :3D 004: 3D -58.549354028 Ry :4S 004: 4S -18.327946769 Ry :4PP004: 4P* -14.331157338 Ry :4P 004: 4P -13.073419405 Ry :4DD004: 4D* -6.525077189 Ry :4D 004: 4D -6.306974193 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170567 0.000000 14883.139438 14889.310005 :RTO002: 2 12.232618 0.000000 2355.954941 2368.187559 :RTO003: 3 15.205309 0.000000 304.046985 319.252293 :RTO004: 4 321.396395 0.000000 350518.775124 350840.171519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188640 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188928 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000841 :DIS : CHARGE DISTANCE ( 0.0012294 for atom 1 spin 1) 0.0004707 :BIG check (qbig,qrms,qtot) 0.410D-03 0.475D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74158 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.128D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.165D+01 :INFO : Block 4 0.264D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 1.0110 Expected 0.0443 Next 0.0340 All 1.0240 :INFO : Bounds 0.508D-01 0.200D+00 0.294D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 1.011 PRED 0.044 NEXT 0.034 :INFO : DMIXM and Projections 0.508D-01 0.340D-01 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.356D-03 ANGLE= 87.3 DEGREES :DIRB : |BROYD|= 0.502D-03 |PRATT|= 0.171D-02 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188886 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433947 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.803 0.000 0.000 43.803 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.828 0.000 0.000 127.828 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.803 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.828 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.803000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.828000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51706E+00 :EFG001: EFG = 1.50660 *10**21 V / m**2 V20 TOT/SRF= 1.30476 -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 -0.75330 0.00000 0.00000 -0.75330 0.00000 0.00000 0.00000 -0.75330 0.00000 0.00000 -0.75330 0.00000 0.00000 0.00000 1.50660 0.00000 0.00000 1.50660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51523 *10**21 V / m**2 V20 TOT/SRF= -0.44620 -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 0.25762 0.00000 0.00000 0.25762 0.00000 0.00000 0.00000 0.25762 0.00000 0.00000 0.25762 0.00000 0.00000 0.00000 -0.51523 0.00000 0.00000 -0.51523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22628 *10**21 V / m**2 V20 TOT/SRF= 1.06199 -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 -0.61314 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 1.22628 0.00000 0.00000 1.22628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.97680 *10**21 V / m**2 V20 TOT/SRF= 0.84594 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48840 0.00000 0.00000 -0.48840 0.00000 0.00000 0.00000 -0.48840 0.00000 0.00000 -0.48840 0.00000 0.00000 0.00000 0.97680 0.00000 0.00000 0.97680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.969 0.000 0.000 443.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.740 0.000 0.000 920.740 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749017E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749017E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127021E-02 :DEN : DENSITY INTEGRALS = -15949.637463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22433 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22433 -0.84268 v5,v5c,v5x -1.20892 -0.39440 -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 0.35848 1.00361 -0.64513 v5,v5c,v5x 0.35848 1.00361 -0.64513 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162823 -3.3162823 -3.3111744 -3.3111744 -3.3017878 :EIG00006: -3.3006385 -1.6922210 -1.6747763 -0.7686232 -0.6610669 :EIG00011: -0.5039300 -0.5039300 -0.4790753 -0.4689010 -0.4689010 :EIG00016: -0.3803325 -0.2200786 -0.1126460 0.2689146 0.3091185 :EIG00021: 0.3138816 0.3299915 0.3299915 0.3448303 0.3448303 :EIG00026: 0.3576040 0.4029096 0.4072014 0.4072014 0.4515715 :EIG00031: 0.4515715 0.5194374 0.5525981 0.5824437 0.5871825 :EIG00036: 0.5871825 0.6072944 0.7365545 0.7878995 0.8014423 :EIG00041: 0.8014423 0.8120572 0.8762747 0.8793434 0.8885270 :EIG00046: 0.8885270 0.8981424 0.8981424 0.8998879 0.9016242 :EIG00051: 0.9099628 0.9099628 0.9148100 0.9187006 0.9232521 :EIG00056: 0.9232521 0.9543456 0.9731845 0.9994463 1.0321284 :EIG00061: 1.0550177 1.0894880 1.1238234 1.1238234 1.1243050 :EIG00066: 1.1297472 1.1297472 1.2247425 1.2977941 1.2977941 :EIG00071: 1.3100527 1.3894941 1.4506706 1.4506706 1.4806812 :EIG00076: 1.5034988 1.5182536 1.5725932 1.6783661 1.6783661 :EIG00081: 1.7024364 1.7504973 1.7504973 1.9065386 1.9473820 :EIG00086: 1.9473820 1.9628282 1.9911397 1.9911397 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383842 0.449905 2.00000000 :BAN00029: 29 0.402933 0.452486 2.00000000 :BAN00030: 30 0.425356 0.463610 2.00000000 :BAN00031: 31 0.451571 0.480106 2.00000000 :BAN00032: 32 0.466565 0.525415 2.00000000 :BAN00033: 33 0.492720 0.552598 2.00000000 :BAN00034: 34 0.495286 0.587573 1.99750143 :BAN00035: 35 0.523503 0.587573 1.99434551 :BAN00036: 36 0.532356 0.600511 1.77921873 :BAN00037: 37 0.551969 0.708867 0.12188672 :BAN00038: 38 0.553654 0.738276 0.10704761 :BAN00039: 39 0.629863 0.789264 0.00000000 :BAN00040: 40 0.630280 0.801442 0.00000000 :BAN00041: 41 0.792350 0.876104 0.00000000 :BAN00042: 42 0.812057 0.877440 0.00000000 :BAN00043: 43 0.856294 0.883490 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2514 1.3120 1.0653 2.4888 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.369436 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0175 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480876 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418875 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302371 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.977830 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375002438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211697016 Ry :2S 001: 2S -59.138844961 Ry :2PP001: 2P* -50.840864811 Ry :2P 001: 2P -49.923456716 Ry :3S 001: 3S -5.803017040 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 -152.082905909 Ry :2S 002: 2S -11.711586899 Ry :2PP002: 2P* -8.117002135 Ry :2P 002: 2P -8.049684317 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508587156 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.865 0.000 0.000 -792.865 :1S 004: 1S -2844.632687532 Ry :2S 004: 2S -451.616887245 Ry :2PP004: 2P* -425.831187373 Ry :2P 004: 2P -395.465837407 Ry :3S 004: 3S -95.621806005 Ry :3PP004: 3P* -84.755842632 Ry :3P 004: 3P -78.837361927 Ry :3DD004: 3D* -59.815511600 Ry :3D 004: 3D -58.549354455 Ry :4S 004: 4S -18.327948558 Ry :4PP004: 4P* -14.331159125 Ry :4P 004: 4P -13.073421209 Ry :4DD004: 4D* -6.525078956 Ry :4D 004: 4D -6.306975959 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170591 0.000000 14883.139756 14889.310347 :RTO002: 2 12.232610 0.000000 2355.955026 2368.187635 :RTO003: 3 15.205326 0.000000 304.046988 319.252315 :RTO004: 4 321.396430 0.000000 350518.775299 350840.171729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019298 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188753 :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= 12.7280693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188886 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433947 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0012498 for atom 1 spin 1) 0.0004739 :BIG check (qbig,qrms,qtot) 0.417D-03 0.482D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74130 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.129D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.273D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 1.0056 Expected 0.0340 Next 0.0296 All 1.0100 :INFO : Bounds 0.503D-01 0.200D+00 0.338D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 1.006 PRED 0.034 NEXT 0.030 :INFO : DMIXM and Projections 0.503D-01 0.296D-01 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.349D-03 ANGLE= 92.4 DEGREES :DIRB : |BROYD|= 0.502D-03 |PRATT|= 0.171D-02 ANGLE= 127.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.845 0.000 0.000 43.845 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.875 0.000 0.000 127.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.845 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.875 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.875000000 partial forces ------- 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 = 0.51705E+00 :EFG001: EFG = 1.51387 *10**21 V / m**2 V20 TOT/SRF= 1.31105 -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 -0.75693 0.00000 0.00000 -0.75693 0.00000 0.00000 0.00000 -0.75693 0.00000 0.00000 -0.75693 0.00000 0.00000 0.00000 1.51387 0.00000 0.00000 1.51387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51581 *10**21 V / m**2 V20 TOT/SRF= -0.44670 -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 0.25790 0.00000 0.00000 0.25790 0.00000 0.00000 0.00000 0.25790 0.00000 0.00000 0.25790 0.00000 0.00000 0.00000 -0.51581 0.00000 0.00000 -0.51581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -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 -0.61329 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 = 0.10352E+00 :EFG004: EFG = 0.97478 *10**21 V / m**2 V20 TOT/SRF= 0.84419 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48739 0.00000 0.00000 -0.48739 0.00000 0.00000 0.00000 -0.48739 0.00000 0.00000 -0.48739 0.00000 0.00000 0.00000 0.97478 0.00000 0.00000 0.97478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.071 0.000 0.000 444.071 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 921.170 0.000 0.000 921.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749065E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749065E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127074E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127074E-02 :DEN : DENSITY INTEGRALS = -15949.637151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20892 -0.39440 -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 0.35848 1.00362 -0.64514 v5,v5c,v5x 0.35848 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162805 -3.3162805 -3.3111725 -3.3111725 -3.3017911 :EIG00006: -3.3006418 -1.6922214 -1.6747764 -0.7686267 -0.6610726 :EIG00011: -0.5039304 -0.5039304 -0.4790753 -0.4689010 -0.4689010 :EIG00016: -0.3803346 -0.2200816 -0.1126471 0.2689127 0.3091186 :EIG00021: 0.3138780 0.3299878 0.3299878 0.3448281 0.3448281 :EIG00026: 0.3576016 0.4029097 0.4071988 0.4071988 0.4515665 :EIG00031: 0.4515665 0.5194352 0.5525989 0.5824435 0.5871805 :EIG00036: 0.5871805 0.6072963 0.7365550 0.7879000 0.8014425 :EIG00041: 0.8014425 0.8120575 0.8762732 0.8793414 0.8885255 :EIG00046: 0.8885255 0.8981419 0.8981419 0.8998877 0.9016239 :EIG00051: 0.9099620 0.9099620 0.9148084 0.9186997 0.9232503 :EIG00056: 0.9232503 0.9543468 0.9731823 0.9994463 1.0321265 :EIG00061: 1.0550177 1.0894862 1.1238230 1.1238230 1.1243052 :EIG00066: 1.1297452 1.1297452 1.2247405 1.2977937 1.2977937 :EIG00071: 1.3100509 1.3894929 1.4506703 1.4506703 1.4806809 :EIG00076: 1.5034977 1.5182533 1.5725934 1.6783647 1.6783647 :EIG00081: 1.7024323 1.7504964 1.7504964 1.9065385 1.9473817 :EIG00086: 1.9473817 1.9628252 1.9911387 1.9911387 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383839 0.449901 2.00000000 :BAN00029: 29 0.402933 0.452482 2.00000000 :BAN00030: 30 0.425355 0.463606 2.00000000 :BAN00031: 31 0.451566 0.480105 2.00000000 :BAN00032: 32 0.466564 0.525412 2.00000000 :BAN00033: 33 0.492720 0.552599 2.00000000 :BAN00034: 34 0.495284 0.587571 1.99750292 :BAN00035: 35 0.523501 0.587571 1.99435730 :BAN00036: 36 0.532356 0.600511 1.77921142 :BAN00037: 37 0.551969 0.708868 0.12188404 :BAN00038: 38 0.553655 0.738276 0.10704431 :BAN00039: 39 0.629863 0.789265 0.00000000 :BAN00040: 40 0.630281 0.801442 0.00000000 :BAN00041: 41 0.792351 0.876102 0.00000000 :BAN00042: 42 0.812057 0.877439 0.00000000 :BAN00043: 43 0.856294 0.883489 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2514 1.3119 1.0653 2.4888 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.368035 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480873 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 1.4799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302293 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.978373 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375115340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211698241 Ry :2S 001: 2S -59.138842388 Ry :2PP001: 2P* -50.840862587 Ry :2P 001: 2P -49.923454462 Ry :3S 001: 3S -5.803016510 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.178 0.000 0.000 -400.178 :1S 002: 1S -152.082910792 Ry :2S 002: 2S -11.711588136 Ry :2PP002: 2P* -8.117003615 Ry :2P 002: 2P -8.049685788 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508597810 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.230 0.000 0.000 -793.230 :1S 004: 1S -2844.632688181 Ry :2S 004: 2S -451.616888116 Ry :2PP004: 2P* -425.831188165 Ry :2P 004: 2P -395.465838225 Ry :3S 004: 3S -95.621807780 Ry :3PP004: 3P* -84.755844365 Ry :3P 004: 3P -78.837363701 Ry :3DD004: 3D* -59.815513240 Ry :3D 004: 3D -58.549356112 Ry :4S 004: 4S -18.327950746 Ry :4PP004: 4P* -14.331161282 Ry :4P 004: 4P -13.073423341 Ry :4DD004: 4D* -6.525080973 Ry :4D 004: 4D -6.306977963 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170618 0.000000 14883.140005 14889.310623 :RTO002: 2 12.232608 0.000000 2355.955113 2368.187721 :RTO003: 3 15.205349 0.000000 304.046992 319.252341 :RTO004: 4 321.396460 0.000000 350518.775604 350840.172063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188901 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0012769 for atom 1 spin 1) 0.0004781 :BIG check (qbig,qrms,qtot) 0.426D-03 0.490D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74101 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.131D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.150D+01 :INFO : Block 4 0.284D+01 :INFO : Block 5 0.178D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0080 Expected 0.0296 Next 0.0291 All 1.0112 :INFO : Bounds 0.498D-01 0.200D+00 0.344D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 1.008 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.498D-01 0.291D-01 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.344D-03 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.171D-02 ANGLE= 140.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188834 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.893 0.000 0.000 43.893 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.940 0.000 0.000 127.940 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.893 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.940 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.893000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.940000000 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 = 0.51705E+00 :EFG001: EFG = 1.51512 *10**21 V / m**2 V20 TOT/SRF= 1.31213 -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 -0.75756 0.00000 0.00000 -0.75756 0.00000 0.00000 0.00000 -0.75756 0.00000 0.00000 -0.75756 0.00000 0.00000 0.00000 1.51512 0.00000 0.00000 1.51512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51562 *10**21 V / m**2 V20 TOT/SRF= -0.44654 -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 0.25781 0.00000 0.00000 0.25781 0.00000 0.00000 0.00000 0.25781 0.00000 0.00000 0.25781 0.00000 0.00000 0.00000 -0.51562 0.00000 0.00000 -0.51562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22661 *10**21 V / m**2 V20 TOT/SRF= 1.06227 -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 -0.61330 0.00000 0.00000 -0.61330 0.00000 0.00000 0.00000 -0.61330 0.00000 0.00000 -0.61330 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 = 0.10352E+00 :EFG004: EFG = 0.97450 *10**21 V / m**2 V20 TOT/SRF= 0.84394 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48725 0.00000 0.00000 -0.48725 0.00000 0.00000 0.00000 -0.48725 0.00000 0.00000 -0.48725 0.00000 0.00000 0.00000 0.97450 0.00000 0.00000 0.97450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.064 0.000 0.000 444.064 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 921.122 0.000 0.000 921.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749072E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127081E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127081E-02 :DEN : DENSITY INTEGRALS = -15949.637253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20891 -0.39440 -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 0.35848 1.00362 -0.64514 v5,v5c,v5x 0.35848 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162794 -3.3162794 -3.3111714 -3.3111714 -3.3017915 :EIG00006: -3.3006423 -1.6922210 -1.6747761 -0.7686261 -0.6610719 :EIG00011: -0.5039300 -0.5039300 -0.4790750 -0.4689006 -0.4689006 :EIG00016: -0.3803342 -0.2200819 -0.1126474 0.2689130 0.3091183 :EIG00021: 0.3138786 0.3299884 0.3299884 0.3448279 0.3448279 :EIG00026: 0.3576019 0.4029104 0.4071986 0.4071986 0.4515671 :EIG00031: 0.4515671 0.5194351 0.5525999 0.5824433 0.5871804 :EIG00036: 0.5871804 0.6072974 0.7365549 0.7879001 0.8014423 :EIG00041: 0.8014423 0.8120576 0.8762736 0.8793420 0.8885260 :EIG00046: 0.8885260 0.8981422 0.8981422 0.8998880 0.9016242 :EIG00051: 0.9099624 0.9099624 0.9148082 0.9187001 0.9232508 :EIG00056: 0.9232508 0.9543470 0.9731827 0.9994466 1.0321267 :EIG00061: 1.0550180 1.0894863 1.1238230 1.1238230 1.1243052 :EIG00066: 1.1297454 1.1297454 1.2247406 1.2977938 1.2977938 :EIG00071: 1.3100510 1.3894928 1.4506703 1.4506703 1.4806808 :EIG00076: 1.5034973 1.5182529 1.5725934 1.6783645 1.6783645 :EIG00081: 1.7024319 1.7504966 1.7504966 1.9065385 1.9473817 :EIG00086: 1.9473817 1.9628250 1.9911385 1.9911385 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383839 0.449901 2.00000000 :BAN00029: 29 0.402934 0.452482 2.00000000 :BAN00030: 30 0.425355 0.463606 2.00000000 :BAN00031: 31 0.451567 0.480105 2.00000000 :BAN00032: 32 0.466564 0.525412 2.00000000 :BAN00033: 33 0.492720 0.552600 2.00000000 :BAN00034: 34 0.495284 0.587571 1.99750279 :BAN00035: 35 0.523502 0.587571 1.99435736 :BAN00036: 36 0.532356 0.600510 1.77921420 :BAN00037: 37 0.551970 0.708868 0.12188268 :BAN00038: 38 0.553655 0.738276 0.10704297 :BAN00039: 39 0.629864 0.789264 0.00000000 :BAN00040: 40 0.630281 0.801442 0.00000000 :BAN00041: 41 0.792350 0.876103 0.00000000 :BAN00042: 42 0.812058 0.877440 0.00000000 :BAN00043: 43 0.856295 0.883490 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2514 1.3119 1.0653 2.4888 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.367639 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480901 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 1.4799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302292 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.978379 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375093478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211697275 Ry :2S 001: 2S -59.138841180 Ry :2PP001: 2P* -50.840861391 Ry :2P 001: 2P -49.923453265 Ry :3S 001: 3S -5.803015838 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.169 0.000 0.000 -400.169 :1S 002: 1S -152.082911030 Ry :2S 002: 2S -11.711588431 Ry :2PP002: 2P* -8.117003900 Ry :2P 002: 2P -8.049686073 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508596935 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.188 0.000 0.000 -793.188 :1S 004: 1S -2844.632687519 Ry :2S 004: 2S -451.616887437 Ry :2PP004: 2P* -425.831187489 Ry :2P 004: 2P -395.465837548 Ry :3S 004: 3S -95.621807110 Ry :3PP004: 3P* -84.755843693 Ry :3P 004: 3P -78.837363032 Ry :3DD004: 3D* -59.815512566 Ry :3D 004: 3D -58.549355438 Ry :4S 004: 4S -18.327950192 Ry :4PP004: 4P* -14.331160735 Ry :4P 004: 4P -13.073422801 Ry :4DD004: 4D* -6.525080449 Ry :4D 004: 4D -6.306977442 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170621 0.000000 14883.140027 14889.310648 :RTO002: 2 12.232610 0.000000 2355.955121 2368.187731 :RTO003: 3 15.205348 0.000000 304.046992 319.252340 :RTO004: 4 321.396459 0.000000 350518.775643 350840.172102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188891 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188834 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000863 :DIS : CHARGE DISTANCE ( 0.0012832 for atom 1 spin 1) 0.0004793 :BIG check (qbig,qrms,qtot) 0.428D-03 0.492D-03 0.479D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74097 DISTAN 0.163D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.131D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.299D+01 :INFO : Block 5 0.183D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0037 Expected 0.0291 Next 0.0288 All 1.0038 :INFO : Bounds 0.496D-01 0.200D+00 0.348D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 1.004 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.496D-01 0.288D-01 :DIRP : |BROYD|= 0.285D-04 |PRATT|= 0.340D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.171D-02 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.895 0.000 0.000 43.895 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 43.895 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 43.895000000 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 -------- --------- :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 = 0.51705E+00 :EFG001: EFG = 1.51440 *10**21 V / m**2 V20 TOT/SRF= 1.31151 -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 -0.75720 0.00000 0.00000 -0.75720 0.00000 0.00000 0.00000 -0.75720 0.00000 0.00000 -0.75720 0.00000 0.00000 0.00000 1.51440 0.00000 0.00000 1.51440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51580 *10**21 V / m**2 V20 TOT/SRF= -0.44670 -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 0.25790 0.00000 0.00000 0.25790 0.00000 0.00000 0.00000 0.25790 0.00000 0.00000 0.25790 0.00000 0.00000 0.00000 -0.51580 0.00000 0.00000 -0.51580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22660 *10**21 V / m**2 V20 TOT/SRF= 1.06226 -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 -0.61330 0.00000 0.00000 -0.61330 0.00000 0.00000 0.00000 -0.61330 0.00000 0.00000 -0.61330 0.00000 0.00000 0.00000 1.22660 0.00000 0.00000 1.22660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10352E+00 :EFG004: EFG = 0.97465 *10**21 V / m**2 V20 TOT/SRF= 0.84408 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48733 0.00000 0.00000 -0.48733 0.00000 0.00000 0.00000 -0.48733 0.00000 0.00000 -0.48733 0.00000 0.00000 0.00000 0.97465 0.00000 0.00000 0.97465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.065 0.000 0.000 444.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.143 0.000 0.000 921.143 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4653531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749069E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749069E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127077E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127077E-02 :DEN : DENSITY INTEGRALS = -15949.637176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20891 -0.39440 -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 0.35848 1.00362 -0.64514 v5,v5c,v5x 0.35848 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162804 -3.3162804 -3.3111724 -3.3111724 -3.3017910 :EIG00006: -3.3006418 -1.6922213 -1.6747764 -0.7686267 -0.6610727 :EIG00011: -0.5039304 -0.5039304 -0.4790753 -0.4689010 -0.4689010 :EIG00016: -0.3803346 -0.2200817 -0.1126472 0.2689127 0.3091185 :EIG00021: 0.3138779 0.3299878 0.3299878 0.3448280 0.3448280 :EIG00026: 0.3576015 0.4029098 0.4071987 0.4071987 0.4515664 :EIG00031: 0.4515664 0.5194353 0.5525990 0.5824435 0.5871806 :EIG00036: 0.5871806 0.6072963 0.7365549 0.7879000 0.8014424 :EIG00041: 0.8014424 0.8120575 0.8762732 0.8793416 0.8885256 :EIG00046: 0.8885256 0.8981420 0.8981420 0.8998878 0.9016240 :EIG00051: 0.9099621 0.9099621 0.9148084 0.9186998 0.9232504 :EIG00056: 0.9232504 0.9543468 0.9731825 0.9994463 1.0321266 :EIG00061: 1.0550177 1.0894862 1.1238229 1.1238229 1.1243051 :EIG00066: 1.1297452 1.1297452 1.2247405 1.2977936 1.2977936 :EIG00071: 1.3100509 1.3894928 1.4506703 1.4506703 1.4806808 :EIG00076: 1.5034976 1.5182531 1.5725933 1.6783646 1.6783646 :EIG00081: 1.7024322 1.7504964 1.7504964 1.9065384 1.9473816 :EIG00086: 1.9473816 1.9628252 1.9911386 1.9911386 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383839 0.449901 2.00000000 :BAN00029: 29 0.402933 0.452482 2.00000000 :BAN00030: 30 0.425355 0.463606 2.00000000 :BAN00031: 31 0.451566 0.480105 2.00000000 :BAN00032: 32 0.466564 0.525413 2.00000000 :BAN00033: 33 0.492720 0.552599 2.00000000 :BAN00034: 34 0.495284 0.587571 1.99750286 :BAN00035: 35 0.523502 0.587571 1.99435693 :BAN00036: 36 0.532356 0.600511 1.77921196 :BAN00037: 37 0.551969 0.708868 0.12188397 :BAN00038: 38 0.553655 0.738276 0.10704428 :BAN00039: 39 0.629863 0.789264 0.00000000 :BAN00040: 40 0.630281 0.801442 0.00000000 :BAN00041: 41 0.792350 0.876102 0.00000000 :BAN00042: 42 0.812057 0.877439 0.00000000 :BAN00043: 43 0.856294 0.883489 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2514 1.3119 1.0653 2.4888 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.368057 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0176 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480884 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 1.4799 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302292 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.978377 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375116038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211698387 Ry :2S 001: 2S -59.138842393 Ry :2PP001: 2P* -50.840862605 Ry :2P 001: 2P -49.923454479 Ry :3S 001: 3S -5.803016427 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.171 0.000 0.000 -400.171 :1S 002: 1S -152.082911435 Ry :2S 002: 2S -11.711588570 Ry :2PP002: 2P* -8.117004063 Ry :2P 002: 2P -8.049686235 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508598154 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.205 0.000 0.000 -793.205 :1S 004: 1S -2844.632687527 Ry :2S 004: 2S -451.616887512 Ry :2PP004: 2P* -425.831187548 Ry :2P 004: 2P -395.465837612 Ry :3S 004: 3S -95.621807316 Ry :3PP004: 3P* -84.755843893 Ry :3P 004: 3P -78.837363237 Ry :3DD004: 3D* -59.815512755 Ry :3D 004: 3D -58.549355629 Ry :4S 004: 4S -18.327950497 Ry :4PP004: 4P* -14.331161040 Ry :4P 004: 4P -13.073423110 Ry :4DD004: 4D* -6.525080761 Ry :4D 004: 4D -6.306977754 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170617 0.000000 14883.140035 14889.310651 :RTO002: 2 12.232610 0.000000 2355.955120 2368.187729 :RTO003: 3 15.205350 0.000000 304.046993 319.252342 :RTO004: 4 321.396455 0.000000 350518.775604 350840.172059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019279 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433909 :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 = 0.0005319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000863 :DIS : CHARGE DISTANCE ( 0.0012779 for atom 1 spin 1) 0.0004779 :BIG check (qbig,qrms,qtot) 0.426D-03 0.490D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74099 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.131D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.319D+01 :INFO : Block 5 0.188D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9967 Expected 0.0288 Next 0.0268 All 0.9966 :INFO : Bounds 0.498D-01 0.200D+00 0.373D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 0.997 PRED 0.029 NEXT 0.027 :INFO : DMIXM and Projections 0.498D-01 0.268D-01 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.338D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.171D-02 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.894 0.000 0.000 43.894 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.938 0.000 0.000 127.938 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.894 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.938 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.938000000 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 = 0.51707E+00 :EFG001: EFG = 1.50864 *10**21 V / m**2 V20 TOT/SRF= 1.30652 -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 -0.75432 0.00000 0.00000 -0.75432 0.00000 0.00000 0.00000 -0.75432 0.00000 0.00000 -0.75432 0.00000 0.00000 0.00000 1.50864 0.00000 0.00000 1.50864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.51861 *10**21 V / m**2 V20 TOT/SRF= -0.44913 -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 0.25930 0.00000 0.00000 0.25930 0.00000 0.00000 0.00000 0.25930 0.00000 0.00000 0.25930 0.00000 0.00000 0.00000 -0.51861 0.00000 0.00000 -0.51861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -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 -0.61329 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 = 0.10351E+00 :EFG004: EFG = 0.97601 *10**21 V / m**2 V20 TOT/SRF= 0.84525 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48801 0.00000 0.00000 -0.48801 0.00000 0.00000 0.00000 -0.48801 0.00000 0.00000 -0.48801 0.00000 0.00000 0.00000 0.97601 0.00000 0.00000 0.97601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.873 0.000 0.000 443.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.582 0.000 0.000 920.582 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652123E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4652123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838480E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749071E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749071E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127034E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127034E-02 :DEN : DENSITY INTEGRALS = -15949.636728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20891 -0.39440 -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 0.35848 1.00362 -0.64514 v5,v5c,v5x 0.35848 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3162972 -3.3162972 -3.3111894 -3.3111894 -3.3017816 :EIG00006: -3.3006323 -1.6922243 -1.6747793 -0.7686333 -0.6610807 :EIG00011: -0.5039343 -0.5039343 -0.4790772 -0.4689048 -0.4689048 :EIG00016: -0.3803369 -0.2200777 -0.1126466 0.2689077 0.3091193 :EIG00021: 0.3138704 0.3299820 0.3299820 0.3448306 0.3448306 :EIG00026: 0.3575976 0.4028999 0.4072011 0.4072011 0.4515596 :EIG00031: 0.4515596 0.5194389 0.5525847 0.5824438 0.5871830 :EIG00036: 0.5871830 0.6072792 0.7365525 0.7878985 0.8014408 :EIG00041: 0.8014408 0.8120554 0.8762672 0.8793404 0.8885240 :EIG00046: 0.8885240 0.8981410 0.8981410 0.8998864 0.9016226 :EIG00051: 0.9099615 0.9099615 0.9148115 0.9186982 0.9232492 :EIG00056: 0.9232492 0.9543419 0.9731835 0.9994426 1.0321268 :EIG00061: 1.0550138 1.0894871 1.1238215 1.1238215 1.1243007 :EIG00066: 1.1297454 1.1297454 1.2247399 1.2977908 1.2977908 :EIG00071: 1.3100494 1.3894920 1.4506695 1.4506695 1.4806791 :EIG00076: 1.5035007 1.5182527 1.5725925 1.6783669 1.6783669 :EIG00081: 1.7024373 1.7504927 1.7504927 1.9065359 1.9473795 :EIG00086: 1.9473795 1.9628291 1.9911413 1.9911413 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383834 0.449904 2.00000000 :BAN00029: 29 0.402924 0.452477 2.00000000 :BAN00030: 30 0.425348 0.463598 2.00000000 :BAN00031: 31 0.451560 0.480100 2.00000000 :BAN00032: 32 0.466564 0.525416 2.00000000 :BAN00033: 33 0.492718 0.552585 2.00000000 :BAN00034: 34 0.495282 0.587573 1.99750163 :BAN00035: 35 0.523498 0.587573 1.99433568 :BAN00036: 36 0.532354 0.600510 1.77919523 :BAN00037: 37 0.551962 0.708864 0.12190291 :BAN00038: 38 0.553649 0.738273 0.10706454 :BAN00039: 39 0.629854 0.789263 0.00000000 :BAN00040: 40 0.630272 0.801441 0.00000000 :BAN00041: 41 0.792349 0.876101 0.00000000 :BAN00042: 42 0.812055 0.877438 0.00000000 :BAN00043: 43 0.856293 0.883488 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2513 1.3120 1.0654 2.4887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3154 0.4111 6.0276 0.5064 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.375405 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0175 -0.3372 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480843 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302329 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.978026 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375381485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211721772 Ry :2S 001: 2S -59.138865964 Ry :2PP001: 2P* -50.840886409 Ry :2P 001: 2P -49.923478257 Ry :3S 001: 3S -5.803025811 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.032 0.000 0.000 -400.032 :1S 002: 1S -152.082926573 Ry :2S 002: 2S -11.711598205 Ry :2PP002: 2P* -8.117014163 Ry :2P 002: 2P -8.049696312 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508611622 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.684 0.000 0.000 -792.684 :1S 004: 1S -2844.632673543 Ry :2S 004: 2S -451.616875442 Ry :2PP004: 2P* -425.831175040 Ry :2P 004: 2P -395.465825258 Ry :3S 004: 3S -95.621799463 Ry :3PP004: 3P* -84.755835825 Ry :3P 004: 3P -78.837355404 Ry :3DD004: 3D* -59.815504303 Ry :3D 004: 3D -58.549347258 Ry :4S 004: 4S -18.327948213 Ry :4PP004: 4P* -14.331158948 Ry :4P 004: 4P -13.073421304 Ry :4DD004: 4D* -6.525079455 Ry :4D 004: 4D -6.306976539 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170530 0.000000 14883.140591 14889.311121 :RTO002: 2 12.232639 0.000000 2355.955170 2368.187810 :RTO003: 3 15.205370 0.000000 304.046998 319.252369 :RTO004: 4 321.396293 0.000000 350518.774748 350840.171040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019289 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189037 :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= 12.7281475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000179 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000839 :DIS : CHARGE DISTANCE ( 0.0011882 for atom 1 spin 1) 0.0004510 :BIG check (qbig,qrms,qtot) 0.396D-03 0.459D-03 0.451D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74094 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.124D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.330D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.9472 Expected 0.0268 Next 0.0277 All 0.9450 :INFO : Bounds 0.527D-01 0.200D+00 0.361D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 0.947 PRED 0.027 NEXT 0.028 :INFO : DMIXM and Projections 0.527D-01 0.277D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.337D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.171D-02 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024915 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.841 0.000 0.000 43.841 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.898 0.000 0.000 127.898 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.841 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.898 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.841000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.898000000 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 = 0.51707E+00 :EFG001: EFG = 1.50622 *10**21 V / m**2 V20 TOT/SRF= 1.30442 -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 -0.75311 0.00000 0.00000 -0.75311 0.00000 0.00000 0.00000 -0.75311 0.00000 0.00000 -0.75311 0.00000 0.00000 0.00000 1.50622 0.00000 0.00000 1.50622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33825E+00 :EFG002: EFG = -0.52004 *10**21 V / m**2 V20 TOT/SRF= -0.45037 -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 0.26002 0.00000 0.00000 0.26002 0.00000 0.00000 0.00000 0.26002 0.00000 0.00000 0.26002 0.00000 0.00000 0.00000 -0.52004 0.00000 0.00000 -0.52004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -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 -0.61329 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 = 0.10351E+00 :EFG004: EFG = 0.97644 *10**21 V / m**2 V20 TOT/SRF= 0.84562 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48822 0.00000 0.00000 -0.48822 0.00000 0.00000 0.00000 -0.48822 0.00000 0.00000 -0.48822 0.00000 0.00000 0.00000 0.97644 0.00000 0.00000 0.97644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 443.818 0.000 0.000 443.818 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 920.341 0.000 0.000 920.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4651605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2838225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749074E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749074E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127020E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4127020E-02 :DEN : DENSITY INTEGRALS = -15949.636625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20891 -0.39441 -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 0.35848 1.00362 -0.64514 v5,v5c,v5x 0.35848 1.00362 -0.64514 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3163047 -3.3163047 -3.3111969 -3.3111969 -3.3017762 :EIG00006: -3.3006269 -1.6922242 -1.6747793 -0.7686339 -0.6610813 :EIG00011: -0.5039345 -0.5039345 -0.4790770 -0.4689051 -0.4689051 :EIG00016: -0.3803367 -0.2200780 -0.1126483 0.2689061 0.3091188 :EIG00021: 0.3138696 0.3299815 0.3299815 0.3448309 0.3448309 :EIG00026: 0.3575960 0.4028942 0.4072009 0.4072009 0.4515592 :EIG00031: 0.4515592 0.5194407 0.5525775 0.5824442 0.5871838 :EIG00036: 0.5871838 0.6072710 0.7365515 0.7878983 0.8014398 :EIG00041: 0.8014398 0.8120551 0.8762633 0.8793412 0.8885245 :EIG00046: 0.8885245 0.8981416 0.8981416 0.8998869 0.9016227 :EIG00051: 0.9099623 0.9099623 0.9148124 0.9186987 0.9232499 :EIG00056: 0.9232499 0.9543411 0.9731846 0.9994420 1.0321275 :EIG00061: 1.0550134 1.0894876 1.1238207 1.1238207 1.1242996 :EIG00066: 1.1297457 1.1297457 1.2247400 1.2977899 1.2977899 :EIG00071: 1.3100495 1.3894911 1.4506687 1.4506687 1.4806770 :EIG00076: 1.5035004 1.5182517 1.5725927 1.6783675 1.6783675 :EIG00081: 1.7024379 1.7504919 1.7504919 1.9065347 1.9473787 :EIG00086: 1.9473787 1.9628305 1.9911419 1.9911419 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383834 0.449905 2.00000000 :BAN00029: 29 0.402918 0.452477 2.00000000 :BAN00030: 30 0.425344 0.463597 2.00000000 :BAN00031: 31 0.451559 0.480097 2.00000000 :BAN00032: 32 0.466564 0.525418 2.00000000 :BAN00033: 33 0.492717 0.552578 2.00000000 :BAN00034: 34 0.495281 0.587574 1.99750161 :BAN00035: 35 0.523496 0.587574 1.99432930 :BAN00036: 36 0.532354 0.600510 1.77917932 :BAN00037: 37 0.551958 0.708862 0.12191379 :BAN00038: 38 0.553646 0.738272 0.10707598 :BAN00039: 39 0.629850 0.789262 0.00000000 :BAN00040: 40 0.630268 0.801440 0.00000000 :BAN00041: 41 0.792348 0.876102 0.00000000 :BAN00042: 42 0.812055 0.877439 0.00000000 :BAN00043: 43 0.856293 0.883488 0.00000000 Energy to separate low and high energystates: 0.16593 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08521 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1174 0.0245 2.0954 4.2790 0.0000 1.2513 1.3120 1.0654 2.4887 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1868 6.0590 -3.2686 0.0898 -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: 0.2534 0.4006 0.3153 0.4111 6.0276 0.5064 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.379028 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0996 0.0103 0.5628 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0289 -0.1472 0.0175 -0.3373 0.0014 -1.4333 0.0004 -1.9359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6650 0.4112 0.0982 0.5008 0.0099 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = -0.480817 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.302357 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.977934 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.375461999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211728854 Ry :2S 001: 2S -59.138873464 Ry :2PP001: 2P* -50.840893927 Ry :2P 001: 2P -49.923485772 Ry :3S 001: 3S -5.803029417 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.988 0.000 0.000 -399.988 :1S 002: 1S -152.082935833 Ry :2S 002: 2S -11.711605025 Ry :2PP002: 2P* -8.117021186 Ry :2P 002: 2P -8.049703325 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508613225 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.463 0.000 0.000 -792.463 :1S 004: 1S -2844.632668078 Ry :2S 004: 2S -451.616870508 Ry :2PP004: 2P* -425.831169984 Ry :2P 004: 2P -395.465820245 Ry :3S 004: 3S -95.621795777 Ry :3PP004: 3P* -84.755832074 Ry :3P 004: 3P -78.837351726 Ry :3DD004: 3D* -59.815500435 Ry :3D 004: 3D -58.549343415 Ry :4S 004: 4S -18.327946350 Ry :4PP004: 4P* -14.331157152 Ry :4P 004: 4P -13.073419606 Ry :4DD004: 4D* -6.525077931 Ry :4D 004: 4D -6.306975046 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170498 0.000000 14883.140802 14889.311300 :RTO002: 2 12.232662 0.000000 2355.955197 2368.187859 :RTO003: 3 15.205373 0.000000 304.046999 319.252372 :RTO004: 4 321.396238 0.000000 350518.774498 350840.170736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189048 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9024915 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0011627 for atom 1 spin 1) 0.0004411 :BIG check (qbig,qrms,qtot) 0.388D-03 0.448D-03 0.441D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74091 DISTAN 0.150D-02 % :CHARG: CLM CHARGE TOTAL 6.14385 DISTAN 0.121D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.493D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.579D+01 :INFO : Block 5 0.304D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9751 Expected 0.0277 Next 0.1008 All 0.9754 :INFO : Bounds 0.540D-01 0.200D+00 0.992D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.358 RED 0.975 PRED 0.028 NEXT 0.101 :INFO : DMIXM and Projections 0.540D-01 0.101D+00 :DIRP : |BROYD|= 0.678D-02 |PRATT|= 0.381D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.273D-01 |PRATT|= 0.172D-02 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.830 0.000 0.000 43.830 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.878 0.000 0.000 127.878 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.830 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.878 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.878000000 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 = 0.51722E+00 :EFG001: EFG = 1.39743 *10**21 V / m**2 V20 TOT/SRF= 1.21021 -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 -0.69872 0.00000 0.00000 -0.69872 0.00000 0.00000 0.00000 -0.69872 0.00000 0.00000 -0.69872 0.00000 0.00000 0.00000 1.39743 0.00000 0.00000 1.39743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.57178 *10**21 V / m**2 V20 TOT/SRF= -0.49518 -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 0.28589 0.00000 0.00000 0.28589 0.00000 0.00000 0.00000 0.28589 0.00000 0.00000 0.28589 0.00000 0.00000 0.00000 -0.57178 0.00000 0.00000 -0.57178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22618 *10**21 V / m**2 V20 TOT/SRF= 1.06190 -0.05359 V22 TOT/SRF= 0.00000 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 1.22618 0.00000 0.00000 1.22618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10350E+00 :EFG004: EFG = 0.99430 *10**21 V / m**2 V20 TOT/SRF= 0.86109 0.00472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49715 0.00000 0.00000 -0.49715 0.00000 0.00000 0.00000 -0.49715 0.00000 0.00000 -0.49715 0.00000 0.00000 0.00000 0.99430 0.00000 0.00000 0.99430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.097 0.000 0.000 442.097 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 912.241 0.000 0.000 912.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4631490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126499E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126499E-02 :DEN : DENSITY INTEGRALS = -15949.629883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22434 -0.39467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61834 0.22434 -0.84268 v5,v5c,v5x -1.20905 -0.39467 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00364 -0.64517 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3166459 -3.3166459 -3.3115396 -3.3115396 -3.3016036 :EIG00006: -3.3004541 -1.6922106 -1.6747667 -0.7686346 -0.6610805 :EIG00011: -0.5039297 -0.5039297 -0.4790587 -0.4689019 -0.4689019 :EIG00016: -0.3803214 -0.2201049 -0.1127279 0.2688449 0.3090865 :EIG00021: 0.3138612 0.3299781 0.3299781 0.3448174 0.3448174 :EIG00026: 0.3575300 0.4026298 0.4071716 0.4071716 0.4515612 :EIG00031: 0.4515612 0.5194811 0.5522509 0.5824411 0.5871788 :EIG00036: 0.5871788 0.6069046 0.7365171 0.7878918 0.8013823 :EIG00041: 0.8013823 0.8120526 0.8760831 0.8793816 0.8885536 :EIG00046: 0.8885536 0.8981716 0.8981716 0.8999147 0.9016338 :EIG00051: 0.9099988 0.9099988 0.9148457 0.9187229 0.9232844 :EIG00056: 0.9232844 0.9543228 0.9732280 0.9994251 1.0321570 :EIG00061: 1.0550099 1.0895015 1.1237857 1.1237857 1.1242658 :EIG00066: 1.1297596 1.1297596 1.2247412 1.2977581 1.2977581 :EIG00071: 1.3100610 1.3894552 1.4506375 1.4506375 1.4805789 :EIG00076: 1.5034844 1.5182088 1.5726047 1.6783857 1.6783857 :EIG00081: 1.7024505 1.7504656 1.7504656 1.9064869 1.9473468 :EIG00086: 1.9473468 1.9628840 1.9911635 1.9911635 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449916 2.00000000 :BAN00029: 29 0.402654 0.452467 2.00000000 :BAN00030: 30 0.425168 0.463573 2.00000000 :BAN00031: 31 0.451561 0.479938 2.00000000 :BAN00032: 32 0.466524 0.525462 2.00000000 :BAN00033: 33 0.492657 0.552251 2.00000000 :BAN00034: 34 0.495190 0.587570 1.99751732 :BAN00035: 35 0.523381 0.587570 1.99415485 :BAN00036: 36 0.532304 0.600493 1.77847514 :BAN00037: 37 0.551775 0.708769 0.12233792 :BAN00038: 38 0.553499 0.738220 0.10751477 :BAN00039: 39 0.629639 0.789219 0.00000000 :BAN00040: 40 0.630059 0.801382 0.00000000 :BAN00041: 41 0.792294 0.876136 0.00000000 :BAN00042: 42 0.812053 0.877463 0.00000000 :BAN00043: 43 0.856299 0.883502 0.00000000 Energy to separate low and high energystates: 0.16589 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08518 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1179 0.0245 2.0953 4.2790 0.0000 1.2502 1.3130 1.0669 2.4877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2688 0.0898 -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: 0.2534 0.4005 0.3153 0.4110 6.0281 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.520602 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0996 0.0103 0.5628 1.1199 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3375 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6652 0.4111 0.0982 0.5007 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.479213 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303523 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446222 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.974966 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.379308217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.794393736 = 26.1550432035 sum_i Sigma_oo(i)*n(i)/2= 81.7552445226 *n/2= 81.7465881653 :EORB -0.580961916484 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212030736 Ry :2S 001: 2S -59.139208069 Ry :2PP001: 2P* -50.841227329 Ry :2P 001: 2P -49.923819217 Ry :3S 001: 3S -5.803215485 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.693 0.000 0.000 -398.693 :1S 002: 1S -152.083293432 Ry :2S 002: 2S -11.711878563 Ry :2PP002: 2P* -8.117301834 Ry :2P 002: 2P -8.049983595 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508635630 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.060 0.000 0.000 -785.060 :1S 004: 1S -2844.632489343 Ry :2S 004: 2S -451.616707124 Ry :2PP004: 2P* -425.831003061 Ry :2P 004: 2P -395.465654566 Ry :3S 004: 3S -95.621668313 Ry :3PP004: 3P* -84.755702737 Ry :3P 004: 3P -78.837224501 Ry :3DD004: 3D* -59.815367751 Ry :3D 004: 3D -58.549211438 Ry :4S 004: 4S -18.327873352 Ry :4PP004: 4P* -14.331086237 Ry :4P 004: 4P -13.073351711 Ry :4DD004: 4D* -6.525015525 Ry :4D 004: 4D -6.306913604 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169322 0.000000 14883.147682 14889.317005 :RTO002: 2 12.233568 0.000000 2355.956007 2368.189575 :RTO003: 3 15.205410 0.000000 304.047025 319.252435 :RTO004: 4 321.394134 0.000000 350518.766581 350840.160714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9020953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188957 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001105 :DIS : CHARGE DISTANCE ( 0.0001151 for atom 1 spin 1) 0.0000780 :BIG check (qbig,qrms,qtot) 0.384D-04 0.605D-04 0.780D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74010 DISTAN 0.418D-03 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.857D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.322D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.2030 Expected 0.1008 Next 0.9907 All 0.0883 :INFO : Bounds 0.108D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.203 PRED 0.101 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.173D-03 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.282D-03 ANGLE= 10.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021132 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188879 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.520274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.404 0.000 0.000 43.404 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.181 0.000 0.000 127.181 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.404 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.181 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.181000000 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 = 0.51721E+00 :EFG001: EFG = 1.39741 *10**21 V / m**2 V20 TOT/SRF= 1.21019 -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 -0.69870 0.00000 0.00000 -0.69870 0.00000 0.00000 0.00000 -0.69870 0.00000 0.00000 -0.69870 0.00000 0.00000 0.00000 1.39741 0.00000 0.00000 1.39741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33817E+00 :EFG002: EFG = -0.57165 *10**21 V / m**2 V20 TOT/SRF= -0.49506 -0.04988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28582 0.00000 0.00000 0.28582 0.00000 0.00000 0.00000 0.28582 0.00000 0.00000 0.28582 0.00000 0.00000 0.00000 -0.57165 0.00000 0.00000 -0.57165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22620 *10**21 V / m**2 V20 TOT/SRF= 1.06192 -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 -0.61310 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 = 0.10351E+00 :EFG004: EFG = 0.99279 *10**21 V / m**2 V20 TOT/SRF= 0.85978 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49640 0.00000 0.00000 -0.49640 0.00000 0.00000 0.00000 -0.49640 0.00000 0.00000 -0.49640 0.00000 0.00000 0.00000 0.99279 0.00000 0.00000 0.99279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.263 0.000 0.000 442.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.306 0.000 0.000 913.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4632577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2829917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749171E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749171E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126539E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126539E-02 :DEN : DENSITY INTEGRALS = -15949.628243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22434 -0.39468 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61834 0.22434 -0.84268 v5,v5c,v5x -1.20905 -0.39468 -0.81437 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64517 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3166497 -3.3166497 -3.3115434 -3.3115434 -3.3016081 :EIG00006: -3.3004587 -1.6922099 -1.6747658 -0.7686322 -0.6610783 :EIG00011: -0.5039282 -0.5039282 -0.4790588 -0.4689001 -0.4689001 :EIG00016: -0.3803221 -0.2201090 -0.1127307 0.2688449 0.3090853 :EIG00021: 0.3138640 0.3299795 0.3299795 0.3448140 0.3448140 :EIG00026: 0.3575286 0.4026253 0.4071682 0.4071682 0.4515625 :EIG00031: 0.4515625 0.5194775 0.5522465 0.5824394 0.5871749 :EIG00036: 0.5871749 0.6069003 0.7365183 0.7878924 0.8013807 :EIG00041: 0.8013807 0.8120532 0.8760788 0.8793784 0.8885518 :EIG00046: 0.8885518 0.8981700 0.8981700 0.8999132 0.9016318 :EIG00051: 0.9099963 0.9099963 0.9148444 0.9187203 0.9232820 :EIG00056: 0.9232820 0.9543256 0.9732244 0.9994252 1.0321548 :EIG00061: 1.0550111 1.0895003 1.1237849 1.1237849 1.1242678 :EIG00066: 1.1297578 1.1297578 1.2247396 1.2977582 1.2977582 :EIG00071: 1.3100617 1.3894543 1.4506366 1.4506366 1.4805764 :EIG00076: 1.5034827 1.5182081 1.5726046 1.6783841 1.6783841 :EIG00081: 1.7024465 1.7504662 1.7504662 1.9064868 1.9473466 :EIG00086: 1.9473466 1.9628819 1.9911623 1.9911623 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383814 0.449912 2.00000000 :BAN00029: 29 0.402649 0.452468 2.00000000 :BAN00030: 30 0.425164 0.463574 2.00000000 :BAN00031: 31 0.451563 0.479934 2.00000000 :BAN00032: 32 0.466520 0.525458 2.00000000 :BAN00033: 33 0.492656 0.552246 2.00000000 :BAN00034: 34 0.495186 0.587566 1.99751948 :BAN00035: 35 0.523377 0.587566 1.99416889 :BAN00036: 36 0.532301 0.600492 1.77846006 :BAN00037: 37 0.551773 0.708768 0.12233786 :BAN00038: 38 0.553496 0.738221 0.10751372 :BAN00039: 39 0.629635 0.789218 0.00000000 :BAN00040: 40 0.630054 0.801381 0.00000000 :BAN00041: 41 0.792292 0.876133 0.00000000 :BAN00042: 42 0.812053 0.877461 0.00000000 :BAN00043: 43 0.856299 0.883500 0.00000000 Energy to separate low and high energystates: 0.16588 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08518 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3742 6.1187 0.0246 2.0954 4.2789 0.0000 1.2556 1.3143 1.0725 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: 0.0968 -0.1869 6.0590 -3.2688 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0289 0.5063 0.0195 0.4415 :VZZ001: EFG INSIDE SPHERE 1 = 1.713117 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3375 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0980 0.5001 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.425959 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3686 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.305611 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446146 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.979409 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.377322261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212029168 Ry :2S 001: 2S -59.139209975 Ry :2PP001: 2P* -50.841228788 Ry :2P 001: 2P -49.923820716 Ry :3S 001: 3S -5.803219405 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.832 0.000 0.000 -398.832 :1S 002: 1S -152.083290362 Ry :2S 002: 2S -11.711880607 Ry :2PP002: 2P* -8.117303462 Ry :2P 002: 2P -8.049985240 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508628071 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.031 0.000 0.000 -786.031 :1S 004: 1S -2844.632521014 Ry :2S 004: 2S -451.616734747 Ry :2PP004: 2P* -425.831031607 Ry :2P 004: 2P -395.465682788 Ry :3S 004: 3S -95.621687180 Ry :3PP004: 3P* -84.755722047 Ry :3P 004: 3P -78.837243335 Ry :3DD004: 3D* -59.815387851 Ry :3D 004: 3D -58.549231374 Ry :4S 004: 4S -18.327881462 Ry :4PP004: 4P* -14.331094003 Ry :4P 004: 4P -13.073358951 Ry :4DD004: 4D* -6.525021879 Ry :4D 004: 4D -6.306919794 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170238 0.000000 14883.147193 14889.317431 :RTO002: 2 12.233839 0.000000 2355.955968 2368.189807 :RTO003: 3 15.205388 0.000000 304.047019 319.252406 :RTO004: 4 321.393532 0.000000 350518.768214 350840.161746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188560 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021132 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188879 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000326 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000955 :DIS : CHARGE DISTANCE ( 0.0012520 for atom 1 spin 1) 0.0003797 :BIG check (qbig,qrms,qtot) 0.417D-03 0.447D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74018 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.125D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.520D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.324D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 10.6865 Expected 0.9907 Next 0.0715 All 11.7781 :INFO : Bounds 0.505D-01 0.200D+00 0.140D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.809 RED 10.686 PRED 0.991 NEXT 0.071 :INFO : DMIXM and Projections 0.505D-01 0.715D-01 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.329D-03 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.628D-02 |PRATT|= 0.166D-02 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188866 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.431 0.000 0.000 43.431 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 43.431 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 43.431000000 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 -------- --------- :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 = 0.51719E+00 :EFG001: EFG = 1.42065 *10**21 V / m**2 V20 TOT/SRF= 1.23032 -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 -0.71033 0.00000 0.00000 -0.71033 0.00000 0.00000 0.00000 -0.71033 0.00000 0.00000 -0.71033 0.00000 0.00000 0.00000 1.42065 0.00000 0.00000 1.42065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55959 *10**21 V / m**2 V20 TOT/SRF= -0.48462 -0.04986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27980 0.00000 0.00000 0.27980 0.00000 0.00000 0.00000 0.27980 0.00000 0.00000 0.27980 0.00000 0.00000 0.00000 -0.55959 0.00000 0.00000 -0.55959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22625 *10**21 V / m**2 V20 TOT/SRF= 1.06196 -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 -0.61312 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 = 0.10351E+00 :EFG004: EFG = 0.98963 *10**21 V / m**2 V20 TOT/SRF= 0.85705 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49482 0.00000 0.00000 -0.49482 0.00000 0.00000 0.00000 -0.49482 0.00000 0.00000 -0.49482 0.00000 0.00000 0.00000 0.98963 0.00000 0.00000 0.98963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.561 0.000 0.000 442.561 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.718 0.000 0.000 914.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636634E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831789E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831789E-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 0.4126634E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126634E-02 :DEN : DENSITY INTEGRALS = -15949.630704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22433 -0.39461 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22433 -0.84268 v5,v5c,v5x -1.20902 -0.39461 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00364 -0.64517 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165627 -3.3165627 -3.3114561 -3.3114561 -3.3016365 :EIG00006: -3.3004871 -1.6922141 -1.6747698 -0.7686337 -0.6610799 :EIG00011: -0.5039307 -0.5039307 -0.4790638 -0.4689024 -0.4689024 :EIG00016: -0.3803258 -0.2201001 -0.1127109 0.2688595 0.3090949 :EIG00021: 0.3138641 0.3299792 0.3299792 0.3448223 0.3448223 :EIG00026: 0.3575457 0.4026934 0.4071788 0.4071788 0.4515613 :EIG00031: 0.4515613 0.5194761 0.5523295 0.5824451 0.5871835 :EIG00036: 0.5871835 0.6069926 0.7365255 0.7878949 0.8013973 :EIG00041: 0.8013973 0.8120532 0.8761257 0.8793697 0.8885451 :EIG00046: 0.8885451 0.8981630 0.8981630 0.8999066 0.9016293 :EIG00051: 0.9099883 0.9099883 0.9148379 0.9187150 0.9232745 :EIG00056: 0.9232745 0.9543276 0.9732162 0.9994282 1.0321490 :EIG00061: 1.0550104 1.0894987 1.1237933 1.1237933 1.1242740 :EIG00066: 1.1297554 1.1297554 1.2247402 1.2977653 1.2977653 :EIG00071: 1.3100591 1.3894632 1.4506440 1.4506440 1.4806017 :EIG00076: 1.5034875 1.5182184 1.5726010 1.6783818 1.6783818 :EIG00081: 1.7024469 1.7504716 1.7504716 1.9064986 1.9473538 :EIG00086: 1.9473538 1.9628712 1.9911584 1.9911584 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383820 0.449914 2.00000000 :BAN00029: 29 0.402717 0.452470 2.00000000 :BAN00030: 30 0.425209 0.463579 2.00000000 :BAN00031: 31 0.451561 0.479978 2.00000000 :BAN00032: 32 0.466537 0.525456 2.00000000 :BAN00033: 33 0.492674 0.552329 2.00000000 :BAN00034: 34 0.495214 0.587574 1.99751284 :BAN00035: 35 0.523411 0.587574 1.99419212 :BAN00036: 36 0.532319 0.600500 1.77863173 :BAN00037: 37 0.551819 0.708792 0.12224448 :BAN00038: 38 0.553535 0.738233 0.10741883 :BAN00039: 39 0.629691 0.789230 0.00000000 :BAN00040: 40 0.630110 0.801397 0.00000000 :BAN00041: 41 0.792308 0.876125 0.00000000 :BAN00042: 42 0.812053 0.877456 0.00000000 :BAN00043: 43 0.856297 0.883497 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1186 0.0246 2.0954 4.2789 0.0000 1.2559 1.3141 1.0722 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0288 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.681712 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0980 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426413 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305365 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446169 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.979820 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376221662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211948899 Ry :2S 001: 2S -59.139121940 Ry :2PP001: 2P* -50.841141046 Ry :2P 001: 2P -49.923732963 Ry :3S 001: 3S -5.803167054 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.058 0.000 0.000 -399.058 :1S 002: 1S -152.083212009 Ry :2S 002: 2S -11.711819445 Ry :2PP002: 2P* -8.117240848 Ry :2P 002: 2P -8.049922703 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508625679 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.324 0.000 0.000 -787.324 :1S 004: 1S -2844.632551408 Ry :2S 004: 2S -451.616763015 Ry :2PP004: 2P* -425.831060374 Ry :2P 004: 2P -395.465711380 Ry :3S 004: 3S -95.621710144 Ry :3PP004: 3P* -84.755745292 Ry :3P 004: 3P -78.837266256 Ry :3DD004: 3D* -59.815411600 Ry :3D 004: 3D -58.549255017 Ry :4S 004: 4S -18.327895696 Ry :4PP004: 4P* -14.331107889 Ry :4P 004: 4P -13.073372338 Ry :4DD004: 4D* -6.525034349 Ry :4D 004: 4D -6.306932105 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170481 0.000000 14883.145685 14889.316165 :RTO002: 2 12.233643 0.000000 2355.955790 2368.189433 :RTO003: 3 15.205383 0.000000 304.047015 319.252398 :RTO004: 4 321.393966 0.000000 350518.769406 350840.163372 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022358 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188866 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000750 :DIS : CHARGE DISTANCE ( 0.0009533 for atom 1 spin 1) 0.0002786 :BIG check (qbig,qrms,qtot) 0.318D-03 0.339D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74038 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.975D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.327D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.7844 Expected 0.0715 Next 0.0915 All 0.7786 :INFO : Bounds 0.648D-01 0.200D+00 0.109D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 3.806 RED 0.784 PRED 0.071 NEXT 0.092 :INFO : DMIXM and Projections 0.648D-01 0.915D-01 :DIRP : |BROYD|= 0.714D-04 |PRATT|= 0.333D-03 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.166D-02 ANGLE= 18.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188861 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.503 0.000 0.000 43.503 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.394 0.000 0.000 127.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.503 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.394000000 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 = 0.51719E+00 :EFG001: EFG = 1.42195 *10**21 V / m**2 V20 TOT/SRF= 1.23145 -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 -0.71098 0.00000 0.00000 -0.71098 0.00000 0.00000 0.00000 -0.71098 0.00000 0.00000 -0.71098 0.00000 0.00000 0.00000 1.42195 0.00000 0.00000 1.42195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55904 *10**21 V / m**2 V20 TOT/SRF= -0.48414 -0.04986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27952 0.00000 0.00000 0.27952 0.00000 0.00000 0.00000 0.27952 0.00000 0.00000 0.27952 0.00000 0.00000 0.00000 -0.55904 0.00000 0.00000 -0.55904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66543E+00 :EFG003: EFG = 1.22628 *10**21 V / m**2 V20 TOT/SRF= 1.06199 -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 -0.61314 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 1.22628 0.00000 0.00000 1.22628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98940 *10**21 V / m**2 V20 TOT/SRF= 0.85684 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49470 0.00000 0.00000 -0.49470 0.00000 0.00000 0.00000 -0.49470 0.00000 0.00000 -0.49470 0.00000 0.00000 0.00000 0.98940 0.00000 0.00000 0.98940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.564 0.000 0.000 442.564 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 914.813 0.000 0.000 914.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4636792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2831899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749142E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126640E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126640E-02 :DEN : DENSITY INTEGRALS = -15949.630837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22433 -0.39461 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61835 0.22433 -0.84268 v5,v5c,v5x -1.20901 -0.39461 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00364 -0.64517 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165559 -3.3165559 -3.3114493 -3.3114493 -3.3016347 :EIG00006: -3.3004853 -1.6922149 -1.6747706 -0.7686348 -0.6610814 :EIG00011: -0.5039315 -0.5039315 -0.4790645 -0.4689031 -0.4689031 :EIG00016: -0.3803267 -0.2200993 -0.1127098 0.2688600 0.3090961 :EIG00021: 0.3138629 0.3299782 0.3299782 0.3448240 0.3448240 :EIG00026: 0.3575467 0.4026989 0.4071802 0.4071802 0.4515602 :EIG00031: 0.4515602 0.5194783 0.5523358 0.5824469 0.5871860 :EIG00036: 0.5871860 0.6069995 0.7365257 0.7878954 0.8013991 :EIG00041: 0.8013991 0.8120529 0.8761293 0.8793685 0.8885442 :EIG00046: 0.8885442 0.8981622 0.8981622 0.8999058 0.9016286 :EIG00051: 0.9099874 0.9099874 0.9148377 0.9187141 0.9232735 :EIG00056: 0.9232735 0.9543271 0.9732156 0.9994277 1.0321485 :EIG00061: 1.0550097 1.0894989 1.1237937 1.1237937 1.1242738 :EIG00066: 1.1297550 1.1297550 1.2247400 1.2977654 1.2977654 :EIG00071: 1.3100588 1.3894636 1.4506443 1.4506443 1.4806037 :EIG00076: 1.5034880 1.5182189 1.5726004 1.6783822 1.6783822 :EIG00081: 1.7024474 1.7504714 1.7504714 1.9064993 1.9473539 :EIG00086: 1.9473539 1.9628707 1.9911585 1.9911585 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383819 0.449916 2.00000000 :BAN00029: 29 0.402723 0.452470 2.00000000 :BAN00030: 30 0.425213 0.463578 2.00000000 :BAN00031: 31 0.451560 0.479982 2.00000000 :BAN00032: 32 0.466540 0.525458 2.00000000 :BAN00033: 33 0.492676 0.552336 2.00000000 :BAN00034: 34 0.495218 0.587576 1.99751177 :BAN00035: 35 0.523415 0.587576 1.99418879 :BAN00036: 36 0.532322 0.600501 1.77864247 :BAN00037: 37 0.551823 0.708794 0.12224109 :BAN00038: 38 0.553538 0.738233 0.10741588 :BAN00039: 39 0.629696 0.789232 0.00000000 :BAN00040: 40 0.630115 0.801399 0.00000000 :BAN00041: 41 0.792310 0.876124 0.00000000 :BAN00042: 42 0.812053 0.877455 0.00000000 :BAN00043: 43 0.856297 0.883497 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1186 0.0246 2.0954 4.2789 0.0000 1.2559 1.3141 1.0722 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0288 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.680478 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0980 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426470 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305344 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446171 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.979832 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376124892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211942500 Ry :2S 001: 2S -59.139114873 Ry :2PP001: 2P* -50.841134025 Ry :2P 001: 2P -49.923725938 Ry :3S 001: 3S -5.803161715 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.060 0.000 0.000 -399.060 :1S 002: 1S -152.083210121 Ry :2S 002: 2S -11.711817763 Ry :2PP002: 2P* -8.117239143 Ry :2P 002: 2P -8.049921000 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508627388 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.409 0.000 0.000 -787.409 :1S 004: 1S -2844.632553501 Ry :2S 004: 2S -451.616764994 Ry :2PP004: 2P* -425.831062378 Ry :2P 004: 2P -395.465713375 Ry :3S 004: 3S -95.621711865 Ry :3PP004: 3P* -84.755747026 Ry :3P 004: 3P -78.837267975 Ry :3DD004: 3D* -59.815413358 Ry :3D 004: 3D -58.549256770 Ry :4S 004: 4S -18.327896997 Ry :4PP004: 4P* -14.331109173 Ry :4P 004: 4P -13.073373598 Ry :4DD004: 4D* -6.525035563 Ry :4D 004: 4D -6.306933310 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170484 0.000000 14883.145628 14889.316112 :RTO002: 2 12.233640 0.000000 2355.955792 2368.189433 :RTO003: 3 15.205385 0.000000 304.047015 319.252400 :RTO004: 4 321.393991 0.000000 350518.769488 350840.163479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188649 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188861 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000739 :DIS : CHARGE DISTANCE ( 0.0009246 for atom 1 spin 1) 0.0002711 :BIG check (qbig,qrms,qtot) 0.308D-03 0.329D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74037 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.959D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.327D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 0.9850 Expected 0.0915 Next 0.0722 All 0.9835 :INFO : Bounds 0.659D-01 0.200D+00 0.139D+01 0.659D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 0.985 PRED 0.092 NEXT 0.072 :INFO : DMIXM and Projections 0.659D-01 0.722D-01 :DIRP : |BROYD|= 0.423D-03 |PRATT|= 0.334D-03 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.791D-03 |PRATT|= 0.166D-02 ANGLE= 57.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021788 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.504 0.000 0.000 43.504 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 43.504 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 43.504000000 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 -------- --------- :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 = 0.51718E+00 :EFG001: EFG = 1.42974 *10**21 V / m**2 V20 TOT/SRF= 1.23819 -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 -0.71487 0.00000 0.00000 -0.71487 0.00000 0.00000 0.00000 -0.71487 0.00000 0.00000 -0.71487 0.00000 0.00000 0.00000 1.42974 0.00000 0.00000 1.42974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55946 *10**21 V / m**2 V20 TOT/SRF= -0.48451 -0.04984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27973 0.00000 0.00000 0.27973 0.00000 0.00000 0.00000 0.27973 0.00000 0.00000 0.27973 0.00000 0.00000 0.00000 -0.55946 0.00000 0.00000 -0.55946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66542E+00 :EFG003: EFG = 1.22674 *10**21 V / m**2 V20 TOT/SRF= 1.06239 -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 -0.61337 0.00000 0.00000 -0.61337 0.00000 0.00000 0.00000 -0.61337 0.00000 0.00000 -0.61337 0.00000 0.00000 0.00000 1.22674 0.00000 0.00000 1.22674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98556 *10**21 V / m**2 V20 TOT/SRF= 0.85352 0.00474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49278 0.00000 0.00000 -0.49278 0.00000 0.00000 0.00000 -0.49278 0.00000 0.00000 -0.49278 0.00000 0.00000 0.00000 0.98556 0.00000 0.00000 0.98556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.729 0.000 0.000 442.729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.329 0.000 0.000 916.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4637994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4637994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832421E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832421E-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 0.4126740E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126740E-02 :DEN : DENSITY INTEGRALS = -15949.628589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22432 -0.39460 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61836 0.22432 -0.84268 v5,v5c,v5x -1.20900 -0.39460 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00364 -0.64517 v5,v5c,v5x 0.35847 1.00364 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165512 -3.3165512 -3.3114445 -3.3114445 -3.3016338 :EIG00006: -3.3004843 -1.6922170 -1.6747722 -0.7686393 -0.6610888 :EIG00011: -0.5039331 -0.5039331 -0.4790668 -0.4689039 -0.4689039 :EIG00016: -0.3803315 -0.2201037 -0.1127131 0.2688577 0.3090971 :EIG00021: 0.3138583 0.3299729 0.3299729 0.3448229 0.3448229 :EIG00026: 0.3575438 0.4027025 0.4071777 0.4071777 0.4515534 :EIG00031: 0.4515534 0.5194791 0.5523394 0.5824484 0.5871869 :EIG00036: 0.5871869 0.6070043 0.7365261 0.7878970 0.8013995 :EIG00041: 0.8013995 0.8120522 0.8761276 0.8793607 0.8885385 :EIG00046: 0.8885385 0.8981581 0.8981581 0.8999019 0.9016241 :EIG00051: 0.9099821 0.9099821 0.9148356 0.9187078 0.9232669 :EIG00056: 0.9232669 0.9543281 0.9732094 0.9994250 1.0321434 :EIG00061: 1.0550079 1.0894975 1.1237924 1.1237924 1.1242732 :EIG00066: 1.1297507 1.1297507 1.2247355 1.2977637 1.2977637 :EIG00071: 1.3100570 1.3894612 1.4506430 1.4506430 1.4806031 :EIG00076: 1.5034865 1.5182172 1.5725983 1.6783808 1.6783808 :EIG00081: 1.7024426 1.7504691 1.7504691 1.9064993 1.9473519 :EIG00086: 1.9473519 1.9628662 1.9911571 1.9911571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383815 0.449913 2.00000000 :BAN00029: 29 0.402726 0.452465 2.00000000 :BAN00030: 30 0.425214 0.463573 2.00000000 :BAN00031: 31 0.451553 0.479985 2.00000000 :BAN00032: 32 0.466541 0.525459 2.00000000 :BAN00033: 33 0.492677 0.552339 2.00000000 :BAN00034: 34 0.495219 0.587577 1.99751181 :BAN00035: 35 0.523417 0.587577 1.99419280 :BAN00036: 36 0.532323 0.600502 1.77864014 :BAN00037: 37 0.551825 0.708795 0.12224015 :BAN00038: 38 0.553541 0.738234 0.10741510 :BAN00039: 39 0.629700 0.789232 0.00000000 :BAN00040: 40 0.630119 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876118 0.00000000 :BAN00042: 42 0.812052 0.877450 0.00000000 :BAN00043: 43 0.856295 0.883493 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3141 1.0722 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.679760 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0980 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426591 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305215 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446172 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.980525 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376212309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211944561 Ry :2S 001: 2S -59.139114079 Ry :2PP001: 2P* -50.841133539 Ry :2P 001: 2P -49.923725424 Ry :3S 001: 3S -5.803157937 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.181 0.000 0.000 -399.181 :1S 002: 1S -152.083221191 Ry :2S 002: 2S -11.711828311 Ry :2PP002: 2P* -8.117249668 Ry :2P 002: 2P -8.049931522 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508633819 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.757 0.000 0.000 -788.757 :1S 004: 1S -2844.632589656 Ry :2S 004: 2S -451.616796998 Ry :2PP004: 2P* -425.831095302 Ry :2P 004: 2P -395.465745974 Ry :3S 004: 3S -95.621735333 Ry :3PP004: 3P* -84.755770928 Ry :3P 004: 3P -78.837291410 Ry :3DD004: 3D* -59.815438018 Ry :3D 004: 3D -58.549281269 Ry :4S 004: 4S -18.327909553 Ry :4PP004: 4P* -14.331121347 Ry :4P 004: 4P -13.073385201 Ry :4DD004: 4D* -6.525046152 Ry :4D 004: 4D -6.306943718 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170478 0.000000 14883.145557 14889.316034 :RTO002: 2 12.233689 0.000000 2355.955883 2368.189572 :RTO003: 3 15.205392 0.000000 304.047013 319.252404 :RTO004: 4 321.394182 0.000000 350518.771602 350840.165784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168070 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022588 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188767 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188826 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000588 :DIS : CHARGE DISTANCE ( 0.0008850 for atom 1 spin 1) 0.0002619 :BIG check (qbig,qrms,qtot) 0.295D-03 0.315D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.74010 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.939D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.146D+01 :INFO : Block 4 0.324D+01 :INFO : Block 5 0.158D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9845 Expected 0.0722 Next 0.0657 All 0.9790 :INFO : Bounds 0.673D-01 0.200D+00 0.152D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 3.793 RED 0.984 PRED 0.072 NEXT 0.066 :INFO : DMIXM and Projections 0.673D-01 0.657D-01 :DIRP : |BROYD|= 0.414D-03 |PRATT|= 0.337D-03 ANGLE= 90.8 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.166D-02 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.548 0.000 0.000 43.548 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 43.548 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 43.548000000 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 -------- --------- :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 = 0.51717E+00 :EFG001: EFG = 1.43718 *10**21 V / m**2 V20 TOT/SRF= 1.24463 -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 -0.71859 0.00000 0.00000 -0.71859 0.00000 0.00000 0.00000 -0.71859 0.00000 0.00000 -0.71859 0.00000 0.00000 0.00000 1.43718 0.00000 0.00000 1.43718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.56012 *10**21 V / m**2 V20 TOT/SRF= -0.48508 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28006 0.00000 0.00000 0.28006 0.00000 0.00000 0.00000 0.28006 0.00000 0.00000 0.28006 0.00000 0.00000 0.00000 -0.56012 0.00000 0.00000 -0.56012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22718 *10**21 V / m**2 V20 TOT/SRF= 1.06277 -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 -0.61359 0.00000 0.00000 -0.61359 0.00000 0.00000 0.00000 -0.61359 0.00000 0.00000 -0.61359 0.00000 0.00000 0.00000 1.22718 0.00000 0.00000 1.22718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98196 *10**21 V / m**2 V20 TOT/SRF= 0.85040 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49098 0.00000 0.00000 -0.49098 0.00000 0.00000 0.00000 -0.49098 0.00000 0.00000 -0.49098 0.00000 0.00000 0.00000 0.98196 0.00000 0.00000 0.98196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.857 0.000 0.000 442.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.560 0.000 0.000 917.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749297E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749297E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126832E-02 :DEN : DENSITY INTEGRALS = -15949.626529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39459 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20899 -0.39459 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165504 -3.3165504 -3.3114437 -3.3114437 -3.3016348 :EIG00006: -3.3004854 -1.6922187 -1.6747735 -0.7686421 -0.6610937 :EIG00011: -0.5039342 -0.5039342 -0.4790686 -0.4689043 -0.4689043 :EIG00016: -0.3803353 -0.2201077 -0.1127166 0.2688557 0.3090972 :EIG00021: 0.3138554 0.3299692 0.3299692 0.3448209 0.3448209 :EIG00026: 0.3575411 0.4027035 0.4071749 0.4071749 0.4515487 :EIG00031: 0.4515487 0.5194780 0.5523397 0.5824483 0.5871862 :EIG00036: 0.5871862 0.6070055 0.7365261 0.7878978 0.8013987 :EIG00041: 0.8013987 0.8120513 0.8761243 0.8793543 0.8885338 :EIG00046: 0.8885338 0.8981546 0.8981546 0.8998987 0.9016202 :EIG00051: 0.9099778 0.9099778 0.9148336 0.9187027 0.9232615 :EIG00056: 0.9232615 0.9543290 0.9732042 0.9994227 1.0321390 :EIG00061: 1.0550065 1.0894962 1.1237912 1.1237912 1.1242728 :EIG00066: 1.1297471 1.1297471 1.2247316 1.2977623 1.2977623 :EIG00071: 1.3100556 1.3894588 1.4506417 1.4506417 1.4806016 :EIG00076: 1.5034848 1.5182152 1.5725966 1.6783794 1.6783794 :EIG00081: 1.7024380 1.7504673 1.7504673 1.9064986 1.9473501 :EIG00086: 1.9473501 1.9628622 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER 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 0.449910 2.00000000 :BAN00029: 29 0.402727 0.452462 2.00000000 :BAN00030: 30 0.425214 0.463569 2.00000000 :BAN00031: 31 0.451549 0.479985 2.00000000 :BAN00032: 32 0.466541 0.525457 2.00000000 :BAN00033: 33 0.492677 0.552340 2.00000000 :BAN00034: 34 0.495219 0.587576 1.99751229 :BAN00035: 35 0.523417 0.587576 1.99419760 :BAN00036: 36 0.532323 0.600502 1.77864284 :BAN00037: 37 0.551825 0.708795 0.12224028 :BAN00038: 38 0.553541 0.738233 0.10741494 :BAN00039: 39 0.629700 0.789231 0.00000000 :BAN00040: 40 0.630119 0.801399 0.00000000 :BAN00041: 41 0.792309 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0722 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.679492 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426697 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305110 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446172 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981116 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376333619 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211952052 Ry :2S 001: 2S -59.139118757 Ry :2PP001: 2P* -50.841138555 Ry :2P 001: 2P -49.923730407 Ry :3S 001: 3S -5.803157621 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.271 0.000 0.000 -399.271 :1S 002: 1S -152.083231496 Ry :2S 002: 2S -11.711838275 Ry :2PP002: 2P* -8.117259596 Ry :2P 002: 2P -8.049941448 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636841 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.853 0.000 0.000 -789.853 :1S 004: 1S -2844.632619879 Ry :2S 004: 2S -451.616823779 Ry :2PP004: 2P* -425.831122845 Ry :2P 004: 2P -395.465773249 Ry :3S 004: 3S -95.621755007 Ry :3PP004: 3P* -84.755790964 Ry :3P 004: 3P -78.837311055 Ry :3DD004: 3D* -59.815458685 Ry :3D 004: 3D -58.549301803 Ry :4S 004: 4S -18.327920050 Ry :4PP004: 4P* -14.331131520 Ry :4P 004: 4P -13.073394891 Ry :4DD004: 4D* -6.525054982 Ry :4D 004: 4D -6.306952395 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170468 0.000000 14883.145555 14889.316023 :RTO002: 2 12.233733 0.000000 2355.955972 2368.189705 :RTO003: 3 15.205392 0.000000 304.047010 319.252402 :RTO004: 4 321.394354 0.000000 350518.773449 350840.167803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188827 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188805 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000127 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0008680 for atom 1 spin 1) 0.0002606 :BIG check (qbig,qrms,qtot) 0.289D-03 0.310D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73981 DISTAN 0.123D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.927D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.323D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9956 Expected 0.0657 Next 0.0664 All 0.9878 :INFO : Bounds 0.681D-01 0.200D+00 0.151D+01 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 3.782 RED 0.996 PRED 0.066 NEXT 0.066 :INFO : DMIXM and Projections 0.681D-01 0.664D-01 :DIRP : |BROYD|= 0.458D-04 |PRATT|= 0.342D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.166D-02 ANGLE= 22.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188808 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.586 0.000 0.000 43.586 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.707 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 43.586 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 43.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.707000000 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 = 0.51717E+00 :EFG001: EFG = 1.43811 *10**21 V / m**2 V20 TOT/SRF= 1.24544 -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 -0.71905 0.00000 0.00000 -0.71905 0.00000 0.00000 0.00000 -0.71905 0.00000 0.00000 -0.71905 0.00000 0.00000 0.00000 1.43811 0.00000 0.00000 1.43811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33818E+00 :EFG002: EFG = -0.55979 *10**21 V / m**2 V20 TOT/SRF= -0.48479 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27990 0.00000 0.00000 0.27990 0.00000 0.00000 0.00000 0.27990 0.00000 0.00000 0.27990 0.00000 0.00000 0.00000 -0.55979 0.00000 0.00000 -0.55979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22720 *10**21 V / m**2 V20 TOT/SRF= 1.06279 -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 -0.61360 0.00000 0.00000 -0.61360 0.00000 0.00000 0.00000 -0.61360 0.00000 0.00000 -0.61360 0.00000 0.00000 0.00000 1.22720 0.00000 0.00000 1.22720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98189 *10**21 V / m**2 V20 TOT/SRF= 0.85034 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49095 0.00000 0.00000 -0.49095 0.00000 0.00000 0.00000 -0.49095 0.00000 0.00000 -0.49095 0.00000 0.00000 0.00000 0.98189 0.00000 0.00000 0.98189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.840 0.000 0.000 442.840 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 917.478 0.000 0.000 917.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2832958E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126833E-02 :DEN : DENSITY INTEGRALS = -15949.626716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165477 -3.3165477 -3.3114410 -3.3114410 -3.3016355 :EIG00006: -3.3004860 -1.6922189 -1.6747738 -0.7686421 -0.6610935 :EIG00011: -0.5039345 -0.5039345 -0.4790689 -0.4689046 -0.4689046 :EIG00016: -0.3803353 -0.2201068 -0.1127156 0.2688563 0.3090976 :EIG00021: 0.3138554 0.3299694 0.3299694 0.3448215 0.3448215 :EIG00026: 0.3575419 0.4027061 0.4071757 0.4071757 0.4515490 :EIG00031: 0.4515490 0.5194781 0.5523425 0.5824484 0.5871868 :EIG00036: 0.5871868 0.6070085 0.7365262 0.7878977 0.8013992 :EIG00041: 0.8013992 0.8120511 0.8761261 0.8793543 0.8885337 :EIG00046: 0.8885337 0.8981544 0.8981544 0.8998984 0.9016202 :EIG00051: 0.9099776 0.9099776 0.9148335 0.9187026 0.9232614 :EIG00056: 0.9232614 0.9543287 0.9732043 0.9994227 1.0321390 :EIG00061: 1.0550062 1.0894964 1.1237916 1.1237916 1.1242727 :EIG00066: 1.1297473 1.1297473 1.2247318 1.2977625 1.2977625 :EIG00071: 1.3100555 1.3894591 1.4506420 1.4506420 1.4806026 :EIG00076: 1.5034851 1.5182154 1.5725963 1.6783795 1.6783795 :EIG00081: 1.7024386 1.7504674 1.7504674 1.9064988 1.9473502 :EIG00086: 1.9473502 1.9628621 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER 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 0.449911 2.00000000 :BAN00029: 29 0.402730 0.452462 2.00000000 :BAN00030: 30 0.425216 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479986 2.00000000 :BAN00032: 32 0.466541 0.525458 2.00000000 :BAN00033: 33 0.492677 0.552343 2.00000000 :BAN00034: 34 0.495220 0.587577 1.99751152 :BAN00035: 35 0.523418 0.587577 1.99419462 :BAN00036: 36 0.532323 0.600502 1.77864600 :BAN00037: 37 0.551827 0.708795 0.12223653 :BAN00038: 38 0.553542 0.738234 0.10741133 :BAN00039: 39 0.629702 0.789232 0.00000000 :BAN00040: 40 0.630121 0.801399 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0722 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.678637 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426730 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305108 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446173 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981070 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376288982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211951039 Ry :2S 001: 2S -59.139117181 Ry :2PP001: 2P* -50.841137043 Ry :2P 001: 2P -49.923728890 Ry :3S 001: 3S -5.803155979 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 -152.083229157 Ry :2S 002: 2S -11.711836328 Ry :2PP002: 2P* -8.117257613 Ry :2P 002: 2P -8.049939466 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636290 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.781 0.000 0.000 -789.781 :1S 004: 1S -2844.632618166 Ry :2S 004: 2S -451.616822378 Ry :2PP004: 2P* -425.831121376 Ry :2P 004: 2P -395.465771804 Ry :3S 004: 3S -95.621754194 Ry :3PP004: 3P* -84.755790122 Ry :3P 004: 3P -78.837310243 Ry :3DD004: 3D* -59.815457793 Ry :3D 004: 3D -58.549300922 Ry :4S 004: 4S -18.327919860 Ry :4PP004: 4P* -14.331131348 Ry :4P 004: 4P -13.073394748 Ry :4DD004: 4D* -6.525054886 Ry :4D 004: 4D -6.306952308 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170470 0.000000 14883.145550 14889.316020 :RTO002: 2 12.233727 0.000000 2355.955972 2368.189699 :RTO003: 3 15.205390 0.000000 304.047009 319.252400 :RTO004: 4 321.394360 0.000000 350518.773365 350840.167725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8718014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188808 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0008610 for atom 1 spin 1) 0.0002582 :BIG check (qbig,qrms,qtot) 0.287D-03 0.307D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.918D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.321D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9914 Expected 0.0664 Next 0.0670 All 0.9910 :INFO : Bounds 0.688D-01 0.200D+00 0.149D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 3.772 RED 0.991 PRED 0.066 NEXT 0.067 :INFO : DMIXM and Projections 0.688D-01 0.670D-01 :DIRP : |BROYD|= 0.761D-04 |PRATT|= 0.341D-03 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.166D-02 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.527024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.583 0.000 0.000 43.583 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 43.583 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 43.583000000 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 -------- --------- :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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0721 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.677174 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426780 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305102 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981008 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376221588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170474 0.000000 14883.145535 14889.316010 :RTO002: 2 12.233717 0.000000 2355.955970 2368.189687 :RTO003: 3 15.205390 0.000000 304.047010 319.252400 :RTO004: 4 321.394364 0.000000 350518.773248 350840.167612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0008492 for atom 1 spin 1) 0.0002544 :BIG check (qbig,qrms,qtot) 0.283D-03 0.303D-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 28.73980 DISTAN 0.0003450 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005554 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0721 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.677187 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426778 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305102 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981008 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999990 :SUM : SUM OF EIGENVALUES = -40.376223217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170474 0.000000 14883.145535 14889.316009 :RTO002: 2 12.233717 0.000000 2355.955970 2368.189687 :RTO003: 3 15.205390 0.000000 304.047010 319.252400 :RTO004: 4 321.394364 0.000000 350518.773248 350840.167612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0008486 for atom 1 spin 1) 0.0002543 :BIG check (qbig,qrms,qtot) 0.283D-03 0.303D-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 28.73980 DISTAN 0.0003451 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005554 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0721 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.677226 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426771 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305103 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981008 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999981 :SUM : SUM OF EIGENVALUES = -40.376228069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170472 0.000000 14883.145535 14889.316008 :RTO002: 2 12.233716 0.000000 2355.955970 2368.189686 :RTO003: 3 15.205390 0.000000 304.047010 319.252400 :RTO004: 4 321.394363 0.000000 350518.773248 350840.167611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188817 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0008468 for atom 1 spin 1) 0.0002538 :BIG check (qbig,qrms,qtot) 0.282D-03 0.302D-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 28.73980 DISTAN 0.0003453 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005552 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1185 0.0246 2.0954 4.2789 0.0000 1.2559 1.3140 1.0721 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3152 0.4114 6.0287 0.5064 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.677173 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0994 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6655 0.4115 0.0981 0.5002 0.0098 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.426780 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418882 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3253 0.0162 0.3687 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305102 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.981008 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376221588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7527375653 = 26.1521772165 sum_i Sigma_oo(i)*n(i)/2= 81.733497133 *n/2= 81.765089444 :EORB -0.589804899208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170474 0.000000 14883.145535 14889.316010 :RTO002: 2 12.233717 0.000000 2355.955970 2368.189687 :RTO003: 3 15.205390 0.000000 304.047010 319.252400 :RTO004: 4 321.394364 0.000000 350518.773248 350840.167612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0008492 for atom 1 spin 1) 0.0002544 :BIG check (qbig,qrms,qtot) 0.283D-03 0.303D-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 28.73980 DISTAN 0.0003450 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005554 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489440 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455994 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305078 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377589495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168033 0.000000 14883.145535 14889.313569 :RTO002: 2 12.233166 0.000000 2355.955970 2368.189136 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394200 0.000000 350518.773248 350840.167448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :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 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.339D-03 0.368D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489537 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455977 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305081 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377601557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168030 0.000000 14883.145535 14889.313565 :RTO002: 2 12.233164 0.000000 2355.955970 2368.189134 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394198 0.000000 350518.773248 350840.167447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0010118 for atom 1 spin 1) 0.0003284 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002737 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489439 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455994 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305078 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377589495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168033 0.000000 14883.145535 14889.313569 :RTO002: 2 12.233166 0.000000 2355.955970 2368.189136 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394200 0.000000 350518.773248 350840.167448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :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 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.339D-03 0.368D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489537 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455977 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305081 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377601556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168030 0.000000 14883.145535 14889.313565 :RTO002: 2 12.233164 0.000000 2355.955970 2368.189134 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394198 0.000000 350518.773248 350840.167447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0010118 for atom 1 spin 1) 0.0003284 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002737 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489440 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455994 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305078 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377589495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168033 0.000000 14883.145535 14889.313569 :RTO002: 2 12.233166 0.000000 2355.955970 2368.189136 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394200 0.000000 350518.773248 350840.167448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :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 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.339D-03 0.368D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489537 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455977 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305081 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377601556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168030 0.000000 14883.145535 14889.313565 :RTO002: 2 12.233164 0.000000 2355.955970 2368.189134 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394198 0.000000 350518.773248 350840.167447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0010118 for atom 1 spin 1) 0.0003284 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002737 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489440 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455994 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305078 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377589495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168033 0.000000 14883.145535 14889.313569 :RTO002: 2 12.233166 0.000000 2355.955970 2368.189136 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394200 0.000000 350518.773248 350840.167448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :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 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.339D-03 0.368D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489537 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455977 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305081 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377601556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168030 0.000000 14883.145535 14889.313565 :RTO002: 2 12.233164 0.000000 2355.955970 2368.189134 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394198 0.000000 350518.773248 350840.167447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0010118 for atom 1 spin 1) 0.0003284 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002737 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489439 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455994 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305078 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377589495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168033 0.000000 14883.145535 14889.313569 :RTO002: 2 12.233166 0.000000 2355.955970 2368.189136 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394200 0.000000 350518.773248 350840.167448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :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 = 0.0001986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0003295 :BIG check (qbig,qrms,qtot) 0.339D-03 0.368D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1191 0.0245 2.0954 4.2790 0.0000 1.2515 1.3126 1.0682 2.4868 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4112 6.0293 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.489537 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0995 0.0103 0.5626 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4109 1.6651 0.4113 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.455977 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305081 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446123 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.985716 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377601556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7307576797 = 26.1476114352 sum_i Sigma_oo(i)*n(i)/2= 81.7085748452 *n/2= 81.6978848621 :EORB -0.583156990886 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168030 0.000000 14883.145535 14889.313565 :RTO002: 2 12.233164 0.000000 2355.955970 2368.189134 :RTO003: 3 15.205371 0.000000 304.047010 319.252381 :RTO004: 4 321.394198 0.000000 350518.773248 350840.167447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000792 :DIS : CHARGE DISTANCE ( 0.0010118 for atom 1 spin 1) 0.0003284 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002737 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012302 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443212 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.375213226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171057 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012296 for atom 1 spin 1) 0.0003700 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002644 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003922 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738275 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012303 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012302 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012302 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012302 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443212 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.375213227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171057 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012296 for atom 1 spin 1) 0.0003700 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002644 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003922 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738275 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012303 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443214 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375211593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171058 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012302 for atom 1 spin 1) 0.0003702 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1185 0.0246 2.0954 4.2789 0.0000 1.2499 1.3160 1.0697 2.4830 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4006 0.3153 0.4116 6.0287 0.5064 0.0195 0.4411 :VZZ001: EFG INSIDE SPHERE 1 = 1.738290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6831 0.0994 0.0103 0.5626 1.1205 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6656 0.4113 0.0980 0.5006 0.0098 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.443212 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3253 0.0162 0.3687 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.304760 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3604 0.3458 0.1564 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.991991 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.375213223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323746999 = 26.1488887476 sum_i Sigma_oo(i)*n(i)/2= 81.7169038505 *n/2= 81.7208827791 :EORB -0.586299925008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171057 0.000000 14883.145535 14889.316593 :RTO002: 2 12.233894 0.000000 2355.955970 2368.189864 :RTO003: 3 15.205389 0.000000 304.047010 319.252399 :RTO004: 4 321.394782 0.000000 350518.773248 350840.168030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7162544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8719326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012296 for atom 1 spin 1) 0.0003700 :BIG check (qbig,qrms,qtot) 0.410D-03 0.441D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002644 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003922 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000507 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188793 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000507 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000507 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188793 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000507 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000507 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188793 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188793 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1183 0.0246 2.0955 4.2789 0.0000 1.2545 1.3139 1.0715 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3154 0.4114 6.0285 0.5066 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.659690 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1084 1.6835 0.0993 0.0103 0.5625 1.1209 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4111 1.6659 0.4116 0.0979 0.5004 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.422753 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3690 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.303687 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446165 :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 0.3807 0.1627 1.6676 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3459 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 1.000508 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.372149888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7529887527 = 26.1510373376 sum_i Sigma_oo(i)*n(i)/2= 81.7299625784 *n/2= 81.7390533566 :EORB -0.585940740746 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172289 0.000000 14883.145535 14889.317824 :RTO002: 2 12.237030 0.000000 2355.955970 2368.192999 :RTO003: 3 15.205409 0.000000 304.047010 319.252418 :RTO004: 4 321.395749 0.000000 350518.773248 350840.168997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8717788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0018767 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.626D-03 0.692D-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 28.73980 DISTAN 0.0003934 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2516 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781336 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403630 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305756 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989807 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.373825986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173384 0.000000 14883.145535 14889.318919 :RTO002: 2 12.234730 0.000000 2355.955970 2368.190700 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395878 0.000000 350518.773248 350840.169126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0008020 for atom 1 spin 1) 0.0003475 :BIG check (qbig,qrms,qtot) 0.267D-03 0.330D-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 28.73980 DISTAN 0.0004039 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003960 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2516 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781336 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403630 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305756 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989807 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.373825983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173384 0.000000 14883.145535 14889.318919 :RTO002: 2 12.234730 0.000000 2355.955970 2368.190700 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395878 0.000000 350518.773248 350840.169126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0008020 for atom 1 spin 1) 0.0003475 :BIG check (qbig,qrms,qtot) 0.267D-03 0.330D-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 28.73980 DISTAN 0.0004039 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003960 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2516 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781336 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403630 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305756 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989807 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.373825983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173384 0.000000 14883.145535 14889.318919 :RTO002: 2 12.234730 0.000000 2355.955970 2368.190700 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395878 0.000000 350518.773248 350840.169126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0008020 for atom 1 spin 1) 0.0003475 :BIG check (qbig,qrms,qtot) 0.267D-03 0.330D-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 28.73980 DISTAN 0.0004039 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003960 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2516 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781336 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403630 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305756 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989807 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.373825983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173384 0.000000 14883.145535 14889.318919 :RTO002: 2 12.234730 0.000000 2355.955970 2368.190700 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395878 0.000000 350518.773248 350840.169126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0008020 for atom 1 spin 1) 0.0003475 :BIG check (qbig,qrms,qtot) 0.267D-03 0.330D-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 28.73980 DISTAN 0.0004039 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003960 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1173 0.0246 2.0954 4.2790 0.0000 1.2515 1.3175 1.0686 2.4797 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3154 0.4122 6.0275 0.5065 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.781447 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5623 1.1210 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4108 1.6658 0.4114 0.0981 0.5006 0.0098 0.5112 :VZZ002: EFG INSIDE SPHERE 2 = -0.403611 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305759 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3604 0.3457 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.989806 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373839448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7535730772 = 26.1533852081 sum_i Sigma_oo(i)*n(i)/2= 81.7428387532 *n/2= 81.7705854108 :EORB -0.590489973492 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173380 0.000000 14883.145535 14889.318916 :RTO002: 2 12.234728 0.000000 2355.955970 2368.190698 :RTO003: 3 15.205409 0.000000 304.047010 319.252419 :RTO004: 4 321.395877 0.000000 350518.773248 350840.169125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001130 :DIS : CHARGE DISTANCE ( 0.0008011 for atom 1 spin 1) 0.0003470 :BIG check (qbig,qrms,qtot) 0.267D-03 0.329D-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 28.73980 DISTAN 0.0004046 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003958 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528359 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528249 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454890 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304388 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978280 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000016 :SUM : SUM OF EIGENVALUES = -40.376879591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170968 0.000000 14883.145535 14889.316504 :RTO002: 2 12.233435 0.000000 2355.955970 2368.189405 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394908 0.000000 350518.773248 350840.168156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189196 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000748 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0002989 :BIG check (qbig,qrms,qtot) 0.218D-03 0.279D-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 28.73980 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002640 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528359 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528249 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454890 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304388 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978280 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000016 :SUM : SUM OF EIGENVALUES = -40.376879592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170968 0.000000 14883.145535 14889.316504 :RTO002: 2 12.233435 0.000000 2355.955970 2368.189405 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394908 0.000000 350518.773248 350840.168156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189196 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000748 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0002989 :BIG check (qbig,qrms,qtot) 0.218D-03 0.279D-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 28.73980 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002640 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528360 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528249 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454890 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304388 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978280 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000016 :SUM : SUM OF EIGENVALUES = -40.376879591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170968 0.000000 14883.145535 14889.316504 :RTO002: 2 12.233435 0.000000 2355.955970 2368.189405 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394908 0.000000 350518.773248 350840.168156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189196 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000748 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0002989 :BIG check (qbig,qrms,qtot) 0.218D-03 0.279D-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 28.73980 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002640 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528359 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528360 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 69.349325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6065 7.239361.1555 0.3137 2.7128 4.5266 0.000018.280222.0349 3.525517.3150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.5098 0.4123 1.1803 0.4191 61.0657 0.4326 0.3087 0.4264 :VZZ001: EFG INSIDE SPHERE 1 = -63.327987 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.709200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.6270 8.0001 0.9362 0.1279 3.8849 4.1152 0.0000 0.0726 0.2279 0.4058 0.2299 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.5980 0.4307 7.9825 0.4205 0.9348 0.4384 0.1275 0.4311 :VZZ002: EFG INSIDE SPHERE 2 = -120.080498 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 21.237341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.188717.8774 0.9594 0.1574 4.341213.5362 0.0000 0.0967 0.3154 0.1581 0.3891 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.3336 0.4233 17.6958 0.4013 0.9283 0.4298 0.1482 0.4363 :VZZ003: EFG INSIDE SPHERE 3 = 91.926156 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 57.038734 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9932 6.829313.304234.8878 2.7161 4.1132 0.0000 0.2868 3.7579 1.4745 7.7851 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.1497 0.4205 2.1135 0.4103 13.2838 0.4289 34.8815 0.4433 :VZZ004: EFG INSIDE SPHERE 4 = -337.415339 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 93.617189 :SUM : SUM OF EIGENVALUES = -40.376879595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 11.463526 0.000000 14883.145535 14894.609061 :RTO002: 2 20.640879 0.000000 2355.955970 2376.596849 :RTO003: 3 19.619311 0.000000 304.047010 323.666320 :RTO004: 4 349.390820 0.000000 350518.773248 350868.164068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 71.5674050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 81.3477990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 20.7082700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 23.2373412 :NTO004: TOTAL CHARGE IN SPHERE 4 = 103.0359296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 528.22608 0.40134 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 44.6058480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 7.1591860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 11.1259896 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 34.8704356 :DIS : CHARGE DISTANCE (44.6058480 for atom 1 spin 1) 24.4403648 :BIG check (qbig,qrms,qtot) 0.149D+02 0.206D+02 0.244D+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 28.73980 DISTAN 17.3119390 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 13.2720818 :REDuction and DMIX in Broyd: 0.1000 0.0200 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871853 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1170 0.0246 2.0953 4.2790 0.0000 1.2500 1.3118 1.0676 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4115 6.0272 0.5065 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.528360 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0996 0.0103 0.5628 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4106 1.6657 0.4111 0.0982 0.5007 0.0099 0.5110 :VZZ002: EFG INSIDE SPHERE 2 = -0.454871 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3252 0.0162 0.3682 0.0041 0.3563 :VZZ003: EFG INSIDE SPHERE 3 = 1.304392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446288 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3484 0.3604 0.3454 0.1565 0.3732 :VZZ004: EFG INSIDE SPHERE 4 = 0.978279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376893097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7948747891 = 26.1568935722 sum_i Sigma_oo(i)*n(i)/2= 81.7650041845 *n/2= 81.7849900732 :EORB -0.586536179806 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170965 0.000000 14883.145535 14889.316500 :RTO002: 2 12.233433 0.000000 2355.955970 2368.189403 :RTO003: 3 15.205397 0.000000 304.047010 319.252407 :RTO004: 4 321.394907 0.000000 350518.773248 350840.168155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9026241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0006588 for atom 1 spin 1) 0.0003001 :BIG check (qbig,qrms,qtot) 0.220D-03 0.280D-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 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787203 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432524 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370580341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235275 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432525 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.370579844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235276 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787203 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432524 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014897 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370580341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235275 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432525 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.370579844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235276 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787203 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432524 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370580341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235275 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432525 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.370579844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235276 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787203 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432524 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370580341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235275 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432525 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.370579844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235276 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787203 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432524 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014897 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.370580341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235275 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3745 6.1168 0.0246 2.0956 4.2790 0.0000 1.2470 1.3128 1.0731 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4005 0.3155 0.4113 6.0270 0.5066 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.787199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.904250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6841 0.0993 0.0103 0.5628 1.1213 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4109 1.6666 0.4115 0.0979 0.5007 0.0098 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.432525 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.0162 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305241 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: 1.8918 5.0041 0.3808 0.1628 1.6676 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3461 0.1565 0.3743 :VZZ004: EFG INSIDE SPHERE 4 = 1.014898 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.370579844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7164902399 = 26.1474643863 sum_i Sigma_oo(i)*n(i)/2= 81.7074929903 *n/2= 81.7511497692 :EORB -0.593084063654 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171774 0.000000 14883.145535 14889.317309 :RTO002: 2 12.235276 0.000000 2355.955970 2368.191245 :RTO003: 3 15.205434 0.000000 304.047010 319.252443 :RTO004: 4 321.396392 0.000000 350518.773248 350840.169640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8704600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9033199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0016695 for atom 1 spin 1) 0.0007289 :BIG check (qbig,qrms,qtot) 0.557D-03 0.698D-03 0.729D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004657 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005800 :REDuction and DMIX in Broyd: 1.0985 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456100 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456100 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456086 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305004 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446174 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999976 :SUM : SUM OF EIGENVALUES = -40.377171681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167121 0.000000 14883.145535 14889.312657 :RTO002: 2 12.233062 0.000000 2355.955970 2368.189032 :RTO003: 3 15.205368 0.000000 304.047010 319.252377 :RTO004: 4 321.394479 0.000000 350518.773248 350840.167728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188693 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0003965 for atom 2 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002689 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595596 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456102 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999995 :SUM : SUM OF EIGENVALUES = -40.377160293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167125 0.000000 14883.145535 14889.312660 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189034 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394481 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003971 for atom 2 spin 1) 0.0001655 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002682 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003252 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456099 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456099 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456086 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305004 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446174 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999976 :SUM : SUM OF EIGENVALUES = -40.377171687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167121 0.000000 14883.145535 14889.312657 :RTO002: 2 12.233062 0.000000 2355.955970 2368.189032 :RTO003: 3 15.205368 0.000000 304.047010 319.252377 :RTO004: 4 321.394479 0.000000 350518.773248 350840.167728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188693 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0003965 for atom 2 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002689 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595596 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456102 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999995 :SUM : SUM OF EIGENVALUES = -40.377160298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167125 0.000000 14883.145535 14889.312660 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189034 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394481 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003971 for atom 2 spin 1) 0.0001655 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002682 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003252 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595610 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456100 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1179 0.0246 2.0954 4.2789 0.0000 1.2500 1.3102 1.0717 2.4860 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3153 0.4108 6.0281 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.595611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6834 0.0995 0.0103 0.5628 1.1205 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4112 1.6658 0.4114 0.0981 0.5004 0.0099 0.5090 :VZZ002: EFG INSIDE SPHERE 2 = -0.456100 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3114 0.3252 0.0162 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.305001 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446175 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.981548 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377162059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7818505054 = 26.1541053285 sum_i Sigma_oo(i)*n(i)/2= 81.7494102887 *n/2= 81.7935534479 :EORB -0.589709507328 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167124 0.000000 14883.145535 14889.312659 :RTO002: 2 12.233064 0.000000 2355.955970 2368.189033 :RTO003: 3 15.205368 0.000000 304.047010 319.252378 :RTO004: 4 321.394480 0.000000 350518.773248 350840.167729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8710737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0003970 for atom 2 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.132D-03 0.158D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002683 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731950 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439074 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374764967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316883 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010483 for atom 1 spin 1) 0.0004207 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003076 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731964 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439072 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.374766623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316882 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010479 for atom 1 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003078 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.732004 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439064 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305229 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987696 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999980 :SUM : SUM OF EIGENVALUES = -40.374771552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171346 0.000000 14883.145535 14889.316881 :RTO002: 2 12.233021 0.000000 2355.955970 2368.188991 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010467 for atom 1 spin 1) 0.0004202 :BIG check (qbig,qrms,qtot) 0.349D-03 0.422D-03 0.420D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003081 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004132 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731950 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439074 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374764971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316883 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010483 for atom 1 spin 1) 0.0004207 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003076 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731964 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439072 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.374766627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316882 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010479 for atom 1 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003078 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.732004 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439064 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305229 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987696 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999980 :SUM : SUM OF EIGENVALUES = -40.374771569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171346 0.000000 14883.145535 14889.316881 :RTO002: 2 12.233021 0.000000 2355.955970 2368.188991 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010467 for atom 1 spin 1) 0.0004202 :BIG check (qbig,qrms,qtot) 0.349D-03 0.422D-03 0.420D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003081 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004132 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731950 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439074 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374764971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316883 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010483 for atom 1 spin 1) 0.0004207 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003076 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731964 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439072 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.374766627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316882 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010479 for atom 1 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003078 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.732004 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439065 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305229 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987696 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999980 :SUM : SUM OF EIGENVALUES = -40.374771569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171346 0.000000 14883.145535 14889.316881 :RTO002: 2 12.233021 0.000000 2355.955970 2368.188991 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010467 for atom 1 spin 1) 0.0004202 :BIG check (qbig,qrms,qtot) 0.349D-03 0.422D-03 0.420D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003081 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004132 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3743 6.1180 0.0246 2.0954 4.2789 0.0000 1.2490 1.3128 1.0719 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4002 0.3152 0.4117 6.0282 0.5065 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.731950 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6836 0.0994 0.0103 0.5627 1.1209 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6661 0.4112 0.0980 0.5006 0.0098 0.5103 :VZZ002: EFG INSIDE SPHERE 2 = -0.439074 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3938 4.3114 0.3253 0.0162 0.3685 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305228 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.987697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374764970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7208246936 = 26.1477920812 sum_i Sigma_oo(i)*n(i)/2= 81.7090270348 *n/2= 81.7383159832 :EORB -0.59056037874 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171347 0.000000 14883.145535 14889.316883 :RTO002: 2 12.233022 0.000000 2355.955970 2368.188992 :RTO003: 3 15.205387 0.000000 304.047010 319.252397 :RTO004: 4 321.394174 0.000000 350518.773248 350840.167423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8713887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0010483 for atom 1 spin 1) 0.0004207 :BIG check (qbig,qrms,qtot) 0.349D-03 0.423D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003076 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004135 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982957 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982957 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982957 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505250 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469644 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303196 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000004 :SUM : SUM OF EIGENVALUES = -40.374966111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170651 0.000000 14883.145535 14889.316187 :RTO002: 2 12.234585 0.000000 2355.955970 2368.190555 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395006 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189309 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98946 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002878 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001816 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002226 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505250 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469644 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303196 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3457 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000004 :SUM : SUM OF EIGENVALUES = -40.374966111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170651 0.000000 14883.145535 14889.316187 :RTO002: 2 12.234585 0.000000 2355.955970 2368.190555 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395006 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189309 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98946 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002878 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001816 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002226 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973000 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505305 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469634 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982957 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374973004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170649 0.000000 14883.145535 14889.316185 :RTO002: 2 12.234584 0.000000 2355.955970 2368.190554 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395005 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002876 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002224 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1175 0.0246 2.0954 4.2790 0.0000 1.2516 1.3107 1.0694 2.4858 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3153 0.4111 6.0277 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.505249 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6834 0.0995 0.0103 0.5630 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6659 0.4113 0.0981 0.5007 0.0098 0.5094 :VZZ002: EFG INSIDE SPHERE 2 = -0.469644 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3253 0.0162 0.3684 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.303196 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446202 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3456 0.1564 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.982958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000004 :SUM : SUM OF EIGENVALUES = -40.374966111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7658234258 = 26.1546983756 sum_i Sigma_oo(i)*n(i)/2= 81.7523076106 *n/2= 81.7823149914 :EORB -0.590413422008 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170651 0.000000 14883.145535 14889.316187 :RTO002: 2 12.234585 0.000000 2355.955970 2368.190555 :RTO003: 3 15.205386 0.000000 304.047010 319.252396 :RTO004: 4 321.395006 0.000000 350518.773248 350840.168254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7176571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189309 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98946 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0002878 :BIG check (qbig,qrms,qtot) 0.192D-03 0.268D-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 28.73980 DISTAN 0.0001816 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002226 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973466 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973466 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1198 0.0245 2.0952 4.2790 0.0000 1.2477 1.3142 1.0663 2.4916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4005 0.3152 0.4114 6.0300 0.5061 0.0195 0.4408 :VZZ001: EFG INSIDE SPHERE 1 = 1.551513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6820 0.0997 0.0103 0.5622 1.1198 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0790 0.4107 1.6645 0.4111 0.0983 0.5004 0.0099 0.5093 :VZZ002: EFG INSIDE SPHERE 2 = -0.438388 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: 1.8551 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3113 0.3252 0.0161 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.306680 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446096 :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 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.973467 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381872981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8315955278 = 26.1611418655 sum_i Sigma_oo(i)*n(i)/2= 81.7928172015 *n/2= 81.8558011178 :EORB -0.591547362786 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166551 0.000000 14883.145535 14889.312086 :RTO002: 2 12.230426 0.000000 2355.955970 2368.186395 :RTO003: 3 15.205342 0.000000 304.047010 319.252352 :RTO004: 4 321.393796 0.000000 350518.773248 350840.167044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8729012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9013293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000981 :DIS : CHARGE DISTANCE ( 0.0012930 for atom 1 spin 1) 0.0005575 :BIG check (qbig,qrms,qtot) 0.431D-03 0.529D-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 28.73980 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005143 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719381 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431453 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306259 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999982 :SUM : SUM OF EIGENVALUES = -40.376396890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168483 0.000000 14883.145535 14889.314018 :RTO002: 2 12.233905 0.000000 2355.955970 2368.189875 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011820 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.394D-03 0.423D-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 28.73980 DISTAN 0.0003510 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005023 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719381 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431453 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306259 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999982 :SUM : SUM OF EIGENVALUES = -40.376396896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168483 0.000000 14883.145535 14889.314018 :RTO002: 2 12.233905 0.000000 2355.955970 2368.189875 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011820 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.394D-03 0.423D-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 28.73980 DISTAN 0.0003510 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005023 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719381 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431453 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306259 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999982 :SUM : SUM OF EIGENVALUES = -40.376396890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168483 0.000000 14883.145535 14889.314018 :RTO002: 2 12.233905 0.000000 2355.955970 2368.189875 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011820 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.394D-03 0.423D-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 28.73980 DISTAN 0.0003510 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005023 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719325 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431463 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.376389983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168485 0.000000 14883.145535 14889.314020 :RTO002: 2 12.233906 0.000000 2355.955970 2368.189876 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011849 for atom 1 spin 1) 0.0003624 :BIG check (qbig,qrms,qtot) 0.395D-03 0.424D-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 28.73980 DISTAN 0.0003506 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005027 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1190 0.0245 2.0954 4.2791 0.0000 1.2472 1.3169 1.0676 2.4873 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4004 0.3154 0.4113 6.0292 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.719381 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6826 0.0995 0.0103 0.5623 1.1203 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4110 1.6651 0.4114 0.0981 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.431453 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3692 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.306259 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3484 0.3603 0.3462 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.995112 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999982 :SUM : SUM OF EIGENVALUES = -40.376396895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7491777151 = 26.151023301 sum_i Sigma_oo(i)*n(i)/2= 81.7288651464 *n/2= 81.7771364275 :EORB -0.592099061648 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168483 0.000000 14883.145535 14889.314018 :RTO002: 2 12.233905 0.000000 2355.955970 2368.189875 :RTO003: 3 15.205372 0.000000 304.047010 319.252382 :RTO004: 4 321.394958 0.000000 350518.773248 350840.168206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7163879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8723249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0011820 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.394D-03 0.423D-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 28.73980 DISTAN 0.0003510 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005023 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693155 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436351 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.305263 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990153 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376587823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169410 0.000000 14883.145535 14889.314946 :RTO002: 2 12.233374 0.000000 2355.955970 2368.189344 :RTO003: 3 15.205403 0.000000 304.047010 319.252412 :RTO004: 4 321.395451 0.000000 350518.773248 350840.168699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.944D-04 0.113D-03 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 28.73980 DISTAN 0.0002008 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693155 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436351 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305263 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990153 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376587824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169410 0.000000 14883.145535 14889.314946 :RTO002: 2 12.233374 0.000000 2355.955970 2368.189344 :RTO003: 3 15.205403 0.000000 304.047010 319.252412 :RTO004: 4 321.395451 0.000000 350518.773248 350840.168699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.944D-04 0.113D-03 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 28.73980 DISTAN 0.0002008 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990153 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693155 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436351 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305263 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990153 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376587820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169410 0.000000 14883.145535 14889.314946 :RTO002: 2 12.233374 0.000000 2355.955970 2368.189344 :RTO003: 3 15.205403 0.000000 304.047010 319.252412 :RTO004: 4 321.395451 0.000000 350518.773248 350840.168699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.944D-04 0.113D-03 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 28.73980 DISTAN 0.0002008 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.990152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693155 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436351 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305263 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990153 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376587820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169410 0.000000 14883.145535 14889.314946 :RTO002: 2 12.233374 0.000000 2355.955970 2368.189344 :RTO003: 3 15.205403 0.000000 304.047010 319.252412 :RTO004: 4 321.395451 0.000000 350518.773248 350840.168699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.944D-04 0.113D-03 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 28.73980 DISTAN 0.0002008 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1178 0.0246 2.0954 4.2790 0.0000 1.2499 1.3139 1.0706 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4004 0.3154 0.4113 6.0280 0.5063 0.0195 0.4413 :VZZ001: EFG INSIDE SPHERE 1 = 1.693263 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0995 0.0103 0.5625 1.1205 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4109 1.6654 0.4114 0.0981 0.5004 0.0099 0.5089 :VZZ002: EFG INSIDE SPHERE 2 = -0.436332 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3688 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305267 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446296 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3489 0.3604 0.3459 0.1565 0.3740 :VZZ004: EFG INSIDE SPHERE 4 = 0.990152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376601224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.749034791 = 26.1509054837 sum_i Sigma_oo(i)*n(i)/2= 81.7296499875 *n/2= 81.7622360007 :EORB -0.58992974857 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169407 0.000000 14883.145535 14889.314942 :RTO002: 2 12.233372 0.000000 2355.955970 2368.189342 :RTO003: 3 15.205402 0.000000 304.047010 319.252412 :RTO004: 4 321.395449 0.000000 350518.773248 350840.168698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188927 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.935D-04 0.112D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002213 :REDuction and DMIX in Broyd: 1.0996 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830257 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444408 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305721 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376372534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169267 0.000000 14883.145535 14889.314803 :RTO002: 2 12.233520 0.000000 2355.955970 2368.189490 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395924 0.000000 350518.773248 350840.169173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001094 :DIS : CHARGE DISTANCE ( 0.0002875 for atom 1 spin 1) 0.0001457 :BIG check (qbig,qrms,qtot) 0.958D-04 0.124D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003724 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004829 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994781 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830257 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444409 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305721 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376372530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169267 0.000000 14883.145535 14889.314803 :RTO002: 2 12.233520 0.000000 2355.955970 2368.189490 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395924 0.000000 350518.773248 350840.169173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001094 :DIS : CHARGE DISTANCE ( 0.0002875 for atom 1 spin 1) 0.0001457 :BIG check (qbig,qrms,qtot) 0.958D-04 0.124D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003724 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004829 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994781 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830257 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444408 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305721 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376372530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169267 0.000000 14883.145535 14889.314803 :RTO002: 2 12.233520 0.000000 2355.955970 2368.189490 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395924 0.000000 350518.773248 350840.169173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001094 :DIS : CHARGE DISTANCE ( 0.0002875 for atom 1 spin 1) 0.0001457 :BIG check (qbig,qrms,qtot) 0.958D-04 0.124D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003724 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004829 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994781 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830367 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444389 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305724 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376386056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169264 0.000000 14883.145535 14889.314799 :RTO002: 2 12.233518 0.000000 2355.955970 2368.189488 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395923 0.000000 350518.773248 350840.169171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188995 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0002905 for atom 1 spin 1) 0.0001462 :BIG check (qbig,qrms,qtot) 0.968D-04 0.125D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003731 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004831 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65281 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3745 6.1174 0.0245 2.0954 4.2791 0.0000 1.2451 1.3157 1.0701 2.4865 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4006 0.3155 0.4111 6.0276 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.830257 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5626 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4107 1.6654 0.4113 0.0982 0.5004 0.0099 0.5084 :VZZ002: EFG INSIDE SPHERE 2 = -0.444408 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 0.3252 0.0162 0.3689 0.0041 0.3568 :VZZ003: EFG INSIDE SPHERE 3 = 1.305721 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3459 0.1565 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.994782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376372530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7651199607 = 26.1529151786 sum_i Sigma_oo(i)*n(i)/2= 81.7398947494 *n/2= 81.7923447044 :EORB -0.591991170216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169267 0.000000 14883.145535 14889.314803 :RTO002: 2 12.233520 0.000000 2355.955970 2368.189490 :RTO003: 3 15.205407 0.000000 304.047010 319.252416 :RTO004: 4 321.395924 0.000000 350518.773248 350840.169173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8708540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001094 :DIS : CHARGE DISTANCE ( 0.0002875 for atom 1 spin 1) 0.0001457 :BIG check (qbig,qrms,qtot) 0.958D-04 0.124D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003724 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004829 :REDuction and DMIX in Broyd: 1.0990 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987851 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.373498235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.373498235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581175 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429073 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304437 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.373510079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171994 0.000000 14883.145535 14889.317529 :RTO002: 2 12.236394 0.000000 2355.955970 2368.192364 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395649 0.000000 350518.773248 350840.168898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0008509 for atom 1 spin 1) 0.0004000 :BIG check (qbig,qrms,qtot) 0.284D-03 0.371D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003637 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987851 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373498239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581175 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429073 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304437 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.373510080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171994 0.000000 14883.145535 14889.317529 :RTO002: 2 12.236394 0.000000 2355.955970 2368.192364 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395649 0.000000 350518.773248 350840.168898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0008509 for atom 1 spin 1) 0.0004001 :BIG check (qbig,qrms,qtot) 0.284D-03 0.371D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003637 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987851 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373498239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581175 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429073 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304437 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.373510080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171994 0.000000 14883.145535 14889.317529 :RTO002: 2 12.236394 0.000000 2355.955970 2368.192364 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395649 0.000000 350518.773248 350840.168898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0008509 for atom 1 spin 1) 0.0004000 :BIG check (qbig,qrms,qtot) 0.284D-03 0.371D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003637 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987851 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373498239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581175 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429073 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304437 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.373510080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171994 0.000000 14883.145535 14889.317529 :RTO002: 2 12.236394 0.000000 2355.955970 2368.192364 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395649 0.000000 350518.773248 350840.168898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0008509 for atom 1 spin 1) 0.0004000 :BIG check (qbig,qrms,qtot) 0.284D-03 0.371D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003637 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3744 6.1167 0.0246 2.0955 4.2790 0.0000 1.2547 1.3126 1.0700 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.3998 0.3154 0.4112 6.0269 0.5066 0.0195 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.581079 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5626 1.1208 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.4113 1.6659 0.4116 0.0981 0.5002 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.429090 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3934 4.3115 0.3252 0.0162 0.3686 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446305 :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 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3735 :VZZ004: EFG INSIDE SPHERE 4 = 0.987851 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.373498239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7898607711 = 26.1572886601 sum_i Sigma_oo(i)*n(i)/2= 81.7687712669 *n/2= 81.800295329 :EORB -0.589523058226 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.171997 0.000000 14883.145535 14889.317533 :RTO002: 2 12.236396 0.000000 2355.955970 2368.192366 :RTO003: 3 15.205417 0.000000 304.047010 319.252427 :RTO004: 4 321.395651 0.000000 350518.773248 350840.168899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8702093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9028421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0008482 for atom 1 spin 1) 0.0003996 :BIG check (qbig,qrms,qtot) 0.283D-03 0.370D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003632 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0992 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5624 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431566 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304035 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967698 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.379414605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172336 0.000000 14883.145535 14889.317871 :RTO002: 2 12.233107 0.000000 2355.955970 2368.189076 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395952 0.000000 350518.773248 350840.169200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0010169 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.339D-03 0.365D-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 28.73980 DISTAN 0.0003607 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004370 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5624 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431566 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304035 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967698 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.379414605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172336 0.000000 14883.145535 14889.317871 :RTO002: 2 12.233107 0.000000 2355.955970 2368.189076 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395952 0.000000 350518.773248 350840.169200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0010169 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.339D-03 0.365D-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 28.73980 DISTAN 0.0003607 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004370 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716397 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5624 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431566 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304035 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967699 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.379414601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172336 0.000000 14883.145535 14889.317871 :RTO002: 2 12.233107 0.000000 2355.955970 2368.189076 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395952 0.000000 350518.773248 350840.169200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0010169 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.339D-03 0.365D-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 28.73980 DISTAN 0.0003607 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004370 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716290 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5624 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431566 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304035 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967698 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.379414601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172336 0.000000 14883.145535 14889.317871 :RTO002: 2 12.233107 0.000000 2355.955970 2368.189076 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395952 0.000000 350518.773248 350840.169200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0010169 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.339D-03 0.365D-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 28.73980 DISTAN 0.0003607 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004370 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1171 0.0245 2.0953 4.2790 0.0000 1.2504 1.3182 1.0662 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2535 0.4003 0.3153 0.4121 6.0273 0.5062 0.0195 0.4405 :VZZ001: EFG INSIDE SPHERE 1 = 1.716398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6827 0.0997 0.0103 0.5623 1.1203 0.0000 0.0169 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4104 1.6651 0.4112 0.0983 0.5004 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.431547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418896 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3114 0.3252 0.0162 0.3685 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.304038 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3571 0.2882 0.3484 0.3604 0.3456 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.967697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379427894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.756824977 = 26.1519398017 sum_i Sigma_oo(i)*n(i)/2= 81.7333755449 *n/2= 81.7224270977 :EORB -0.582932810934 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.172332 0.000000 14883.145535 14889.317867 :RTO002: 2 12.233105 0.000000 2355.955970 2368.189075 :RTO003: 3 15.205419 0.000000 304.047010 319.252429 :RTO004: 4 321.395950 0.000000 350518.773248 350840.169199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8705376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000159 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0010215 for atom 1 spin 1) 0.0003201 :BIG check (qbig,qrms,qtot) 0.340D-03 0.366D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003611 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998740 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998740 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743675 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420399 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307669 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446143 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376382951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168953 0.000000 14883.145535 14889.314489 :RTO002: 2 12.232915 0.000000 2355.955970 2368.188885 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393333 0.000000 350518.773248 350840.166582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0015730 for atom 1 spin 1) 0.0004814 :BIG check (qbig,qrms,qtot) 0.524D-03 0.563D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003695 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005636 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743675 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420399 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307669 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446143 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376382950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168953 0.000000 14883.145535 14889.314489 :RTO002: 2 12.232915 0.000000 2355.955970 2368.188885 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393333 0.000000 350518.773248 350840.166582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0015730 for atom 1 spin 1) 0.0004814 :BIG check (qbig,qrms,qtot) 0.524D-03 0.563D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003695 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005636 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998740 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743788 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420379 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307672 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446142 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998740 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376396612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168950 0.000000 14883.145535 14889.314485 :RTO002: 2 12.232913 0.000000 2355.955970 2368.188883 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393332 0.000000 350518.773248 350840.166580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0015673 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.522D-03 0.561D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003702 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005627 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.874267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3744 6.1194 0.0245 2.0954 4.2790 0.0000 1.2470 1.3162 1.0686 2.4876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4003 0.3154 0.4117 6.0296 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.743675 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6826 0.0995 0.0103 0.5622 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4111 1.6651 0.4114 0.0981 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.420399 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418812 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0161 0.3689 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.307669 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446143 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3574 0.2882 0.3483 0.3603 0.3457 0.1564 0.3738 :VZZ004: EFG INSIDE SPHERE 4 = 0.998741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000015 :SUM : SUM OF EIGENVALUES = -40.376382950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7364692771 = 26.1511847958 sum_i Sigma_oo(i)*n(i)/2= 81.7290515471 *n/2= 81.7403214042 :EORB -0.588555458652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.168953 0.000000 14883.145535 14889.314489 :RTO002: 2 12.232915 0.000000 2355.955970 2368.188885 :RTO003: 3 15.205359 0.000000 304.047010 319.252369 :RTO004: 4 321.393333 0.000000 350518.773248 350840.166582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7158452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8727405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9019195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0015730 for atom 1 spin 1) 0.0004814 :BIG check (qbig,qrms,qtot) 0.524D-03 0.563D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003695 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005636 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.721092 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427774 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305881 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377188093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169541 0.000000 14883.145535 14889.315077 :RTO002: 2 12.232922 0.000000 2355.955970 2368.188892 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394358 0.000000 350518.773248 350840.167606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0004988 for atom 1 spin 1) 0.0001897 :BIG check (qbig,qrms,qtot) 0.166D-03 0.188D-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 28.73980 DISTAN 0.0002630 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002829 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.721092 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427774 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305881 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377188092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169541 0.000000 14883.145535 14889.315077 :RTO002: 2 12.232922 0.000000 2355.955970 2368.188892 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394358 0.000000 350518.773248 350840.167606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0004988 for atom 1 spin 1) 0.0001897 :BIG check (qbig,qrms,qtot) 0.166D-03 0.188D-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 28.73980 DISTAN 0.0002630 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002829 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.721092 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427774 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305881 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377188092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169541 0.000000 14883.145535 14889.315077 :RTO002: 2 12.232922 0.000000 2355.955970 2368.188892 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394358 0.000000 350518.773248 350840.167606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0004988 for atom 1 spin 1) 0.0001897 :BIG check (qbig,qrms,qtot) 0.166D-03 0.188D-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 28.73980 DISTAN 0.0002630 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002829 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720992 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.721092 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427774 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305881 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999971 :SUM : SUM OF EIGENVALUES = -40.377188092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169541 0.000000 14883.145535 14889.315077 :RTO002: 2 12.232922 0.000000 2355.955970 2368.188892 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394358 0.000000 350518.773248 350840.167606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0004988 for atom 1 spin 1) 0.0001897 :BIG check (qbig,qrms,qtot) 0.166D-03 0.188D-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 28.73980 DISTAN 0.0002630 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002829 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1184 0.0246 2.0954 4.2789 0.0000 1.2490 1.3144 1.0703 2.4847 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4002 0.3153 0.4116 6.0286 0.5063 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.720991 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6830 0.0996 0.0103 0.5624 1.1206 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4107 1.6655 0.4113 0.0982 0.5002 0.0099 0.5096 :VZZ002: EFG INSIDE SPHERE 2 = -0.427791 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3939 4.3113 0.3252 0.0162 0.3686 0.0041 0.3567 :VZZ003: EFG INSIDE SPHERE 3 = 1.305878 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446199 :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 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3458 0.1564 0.3736 :VZZ004: EFG INSIDE SPHERE 4 = 0.985678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377175909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7572558484 = 26.1513801852 sum_i Sigma_oo(i)*n(i)/2= 81.7303840327 *n/2= 81.7626342869 :EORB -0.58877982232 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169545 0.000000 14883.145535 14889.315080 :RTO002: 2 12.232923 0.000000 2355.955970 2368.188893 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.394359 0.000000 350518.773248 350840.167607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8716488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9023417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005039 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.168D-03 0.190D-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 28.73980 DISTAN 0.0002621 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796972 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422087 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378924775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019055 for atom 1 spin 1) 0.0006891 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985884 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796973 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422087 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378924778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019055 for atom 1 spin 1) 0.0006891 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796973 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422087 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378924774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019055 for atom 1 spin 1) 0.0006891 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796973 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422087 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378924774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019055 for atom 1 spin 1) 0.0006891 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.875074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3500 6.3743 6.1204 0.0245 2.0953 4.2790 0.0000 1.2493 1.3173 1.0698 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2532 0.4006 0.3153 0.4115 6.0306 0.5061 0.0195 0.4409 :VZZ001: EFG INSIDE SPHERE 1 = 1.796977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6822 0.0996 0.0103 0.5621 1.1201 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.4110 1.6647 0.4114 0.0982 0.5003 0.0099 0.5087 :VZZ002: EFG INSIDE SPHERE 2 = -0.422086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418738 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-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 4.3113 0.3252 0.0161 0.3688 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.307180 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 5.0040 0.3807 0.1626 1.6677 3.3364 0.0000 0.0455 0.0478 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: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3570 0.2882 0.3483 0.3603 0.3458 0.1564 0.3739 :VZZ004: EFG INSIDE SPHERE 4 = 0.985883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.378925288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7600493584 = 26.1504790847 sum_i Sigma_oo(i)*n(i)/2= 81.7268696155 *n/2= 81.7331572468 :EORB -0.584036138532 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.166995 0.000000 14883.145535 14889.312531 :RTO002: 2 12.232128 0.000000 2355.955970 2368.188098 :RTO003: 3 15.205346 0.000000 304.047010 319.252356 :RTO004: 4 321.393987 0.000000 350518.773248 350840.167236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7154121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8735473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9014913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187376 :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= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0019052 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.635D-03 0.710D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003824 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005660 :REDuction and DMIX in Broyd: 1.0986 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602179 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430233 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376726814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190612 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004030 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602180 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430233 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376726818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190612 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004030 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602180 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430233 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376726818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190612 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004030 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1182 0.0246 2.0953 4.2790 0.0000 1.2522 1.3139 1.0685 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4000 0.3153 0.4113 6.0284 0.5064 0.0195 0.4417 :VZZ001: EFG INSIDE SPHERE 1 = 1.602184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6828 0.0996 0.0103 0.5624 1.1204 0.0000 0.0168 0.0238 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6653 0.4114 0.0982 0.5002 0.0099 0.5102 :VZZ002: EFG INSIDE SPHERE 2 = -0.430232 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 1.4798 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3935 4.3114 0.3252 0.0162 0.3687 0.0041 0.3566 :VZZ003: EFG INSIDE SPHERE 3 = 1.304612 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3603 0.3456 0.1564 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.979540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.376727325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.781946362 = 26.1550409147 sum_i Sigma_oo(i)*n(i)/2= 81.7548641543 *n/2= 81.7673265024 :EORB -0.58584012647 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.169863 0.000000 14883.145535 14889.315398 :RTO002: 2 12.234642 0.000000 2355.955970 2368.190611 :RTO003: 3 15.205385 0.000000 304.047010 319.252394 :RTO004: 4 321.394926 0.000000 350518.773248 350840.168174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7174682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9022446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0004028 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.134D-03 0.147D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0001343 :REDuction and DMIX in Broyd: 1.0997 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702619 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442253 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376227256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173151 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013299 for atom 1 spin 1) 0.0005578 :BIG check (qbig,qrms,qtot) 0.443D-03 0.531D-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 28.73980 DISTAN 0.0002716 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004649 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442241 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301608 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969792 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999977 :SUM : SUM OF EIGENVALUES = -40.376236179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173149 0.000000 14883.145535 14889.318684 :RTO002: 2 12.235299 0.000000 2355.955970 2368.191269 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397308 0.000000 350518.773248 350840.170556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001407 :DIS : CHARGE DISTANCE ( 0.0013339 for atom 1 spin 1) 0.0005586 :BIG check (qbig,qrms,qtot) 0.445D-03 0.532D-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 28.73980 DISTAN 0.0002721 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004656 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702603 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442256 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301605 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999996 :SUM : SUM OF EIGENVALUES = -40.376225261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173152 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013290 for atom 1 spin 1) 0.0005576 :BIG check (qbig,qrms,qtot) 0.443D-03 0.530D-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 28.73980 DISTAN 0.0002715 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004648 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702619 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442253 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376227257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173151 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013299 for atom 1 spin 1) 0.0005578 :BIG check (qbig,qrms,qtot) 0.443D-03 0.531D-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 28.73980 DISTAN 0.0002716 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004649 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442241 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301608 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969792 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999977 :SUM : SUM OF EIGENVALUES = -40.376236179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173149 0.000000 14883.145535 14889.318684 :RTO002: 2 12.235299 0.000000 2355.955970 2368.191269 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397308 0.000000 350518.773248 350840.170556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001407 :DIS : CHARGE DISTANCE ( 0.0013339 for atom 1 spin 1) 0.0005586 :BIG check (qbig,qrms,qtot) 0.445D-03 0.532D-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 28.73980 DISTAN 0.0002721 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004656 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702603 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442256 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301605 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999996 :SUM : SUM OF EIGENVALUES = -40.376225260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173152 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013290 for atom 1 spin 1) 0.0005576 :BIG check (qbig,qrms,qtot) 0.443D-03 0.530D-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 28.73980 DISTAN 0.0002715 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004648 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702619 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442253 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376227257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173151 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013299 for atom 1 spin 1) 0.0005578 :BIG check (qbig,qrms,qtot) 0.443D-03 0.531D-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 28.73980 DISTAN 0.0002716 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004649 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442240 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301608 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969792 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999977 :SUM : SUM OF EIGENVALUES = -40.376236179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173149 0.000000 14883.145535 14889.318684 :RTO002: 2 12.235299 0.000000 2355.955970 2368.191269 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397308 0.000000 350518.773248 350840.170556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001407 :DIS : CHARGE DISTANCE ( 0.0013339 for atom 1 spin 1) 0.0005586 :BIG check (qbig,qrms,qtot) 0.445D-03 0.532D-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 28.73980 DISTAN 0.0002721 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004656 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702603 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442256 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301605 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999996 :SUM : SUM OF EIGENVALUES = -40.376225260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173152 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013290 for atom 1 spin 1) 0.0005576 :BIG check (qbig,qrms,qtot) 0.443D-03 0.530D-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 28.73980 DISTAN 0.0002715 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004648 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65270 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3503 6.3743 6.1160 0.0246 2.0954 4.2789 0.0000 1.2528 1.3145 1.0702 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.4003 0.3153 0.4116 6.0262 0.5064 0.0195 0.4412 :VZZ001: EFG INSIDE SPHERE 1 = 1.702619 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0996 0.0103 0.5627 1.1207 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4107 1.6659 0.4113 0.0982 0.5005 0.0098 0.5095 :VZZ002: EFG INSIDE SPHERE 2 = -0.442253 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418985 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3942 4.3115 0.3252 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.301606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446387 :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 0.3808 0.1628 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3487 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.969793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.376227257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7442541963 = 26.151755409 sum_i Sigma_oo(i)*n(i)/2= 81.7322312897 *n/2= 81.7406687103 :EORB -0.5874621496 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173151 0.000000 14883.145535 14889.318687 :RTO002: 2 12.235300 0.000000 2355.955970 2368.191270 :RTO003: 3 15.205454 0.000000 304.047010 319.252464 :RTO004: 4 321.397309 0.000000 350518.773248 350840.170557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9029023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001408 :DIS : CHARGE DISTANCE ( 0.0013299 for atom 1 spin 1) 0.0005578 :BIG check (qbig,qrms,qtot) 0.443D-03 0.531D-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 28.73980 DISTAN 0.0002716 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0004649 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434929 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305467 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989537 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374626439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170659 0.000000 14883.145535 14889.316195 :RTO002: 2 12.234560 0.000000 2355.955970 2368.190530 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395254 0.000000 350518.773248 350840.168502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0007578 for atom 1 spin 1) 0.0003054 :BIG check (qbig,qrms,qtot) 0.253D-03 0.298D-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 28.73980 DISTAN 0.0002458 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434912 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305470 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989536 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.374638498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170656 0.000000 14883.145535 14889.316191 :RTO002: 2 12.234559 0.000000 2355.955970 2368.190528 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395252 0.000000 350518.773248 350840.168501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0007566 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.252D-03 0.298D-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 28.73980 DISTAN 0.0002467 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434929 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305467 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989537 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374626438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170659 0.000000 14883.145535 14889.316195 :RTO002: 2 12.234560 0.000000 2355.955970 2368.190530 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395254 0.000000 350518.773248 350840.168502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0007578 for atom 1 spin 1) 0.0003054 :BIG check (qbig,qrms,qtot) 0.253D-03 0.298D-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 28.73980 DISTAN 0.0002458 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434912 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305470 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989536 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.374638498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170656 0.000000 14883.145535 14889.316191 :RTO002: 2 12.234559 0.000000 2355.955970 2368.190528 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395252 0.000000 350518.773248 350840.168501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0007566 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.252D-03 0.298D-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 28.73980 DISTAN 0.0002467 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434929 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305467 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989537 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374626438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170659 0.000000 14883.145535 14889.316195 :RTO002: 2 12.234560 0.000000 2355.955970 2368.190530 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395254 0.000000 350518.773248 350840.168502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0007578 for atom 1 spin 1) 0.0003054 :BIG check (qbig,qrms,qtot) 0.253D-03 0.298D-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 28.73980 DISTAN 0.0002458 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434912 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305470 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989536 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.374638498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170656 0.000000 14883.145535 14889.316191 :RTO002: 2 12.234559 0.000000 2355.955970 2368.190528 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395252 0.000000 350518.773248 350840.168501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0007566 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.252D-03 0.298D-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 28.73980 DISTAN 0.0002467 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434929 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305467 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989537 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374626438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170659 0.000000 14883.145535 14889.316195 :RTO002: 2 12.234560 0.000000 2355.955970 2368.190530 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395254 0.000000 350518.773248 350840.168502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0007578 for atom 1 spin 1) 0.0003054 :BIG check (qbig,qrms,qtot) 0.253D-03 0.298D-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 28.73980 DISTAN 0.0002458 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434912 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305470 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989536 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.374638498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170656 0.000000 14883.145535 14889.316191 :RTO002: 2 12.234559 0.000000 2355.955970 2368.190528 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395252 0.000000 350518.773248 350840.168501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0007566 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.252D-03 0.298D-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 28.73980 DISTAN 0.0002467 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434929 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305467 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989537 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374626438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170659 0.000000 14883.145535 14889.316195 :RTO002: 2 12.234560 0.000000 2355.955970 2368.190530 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395254 0.000000 350518.773248 350840.168502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0007578 for atom 1 spin 1) 0.0003054 :BIG check (qbig,qrms,qtot) 0.253D-03 0.298D-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 28.73980 DISTAN 0.0002458 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.872491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3502 6.3744 6.1176 0.0246 2.0954 4.2789 0.0000 1.2508 1.3140 1.0714 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2534 0.4003 0.3153 0.4114 6.0278 0.5065 0.0195 0.4416 :VZZ001: EFG INSIDE SPHERE 1 = 1.752444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6833 0.0995 0.0103 0.5626 1.1207 0.0000 0.0168 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4111 1.6657 0.4114 0.0981 0.5006 0.0098 0.5099 :VZZ002: EFG INSIDE SPHERE 2 = -0.434912 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 4.4929 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3937 4.3114 0.3253 0.0162 0.3685 0.0041 0.3564 :VZZ003: EFG INSIDE SPHERE 3 = 1.305470 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: 1.8918 5.0041 0.3808 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3485 0.3604 0.3457 0.1565 0.3737 :VZZ004: EFG INSIDE SPHERE 4 = 0.989536 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999972 :SUM : SUM OF EIGENVALUES = -40.374638497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.74040436 = 26.1503307147 sum_i Sigma_oo(i)*n(i)/2= 81.7251820306 *n/2= 81.7368974639 :EORB -0.587473702102 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.170656 0.000000 14883.145535 14889.316191 :RTO002: 2 12.234559 0.000000 2355.955970 2368.190528 :RTO003: 3 15.205394 0.000000 304.047010 319.252404 :RTO004: 4 321.395252 0.000000 350518.773248 350840.168501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8709648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0007566 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.252D-03 0.298D-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 28.73980 DISTAN 0.0002467 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0993 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822748 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822748 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822642 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464982 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304134 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991216 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376340110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167987 0.000000 14883.145535 14889.313522 :RTO002: 2 12.233657 0.000000 2355.955970 2368.189627 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394152 0.000000 350518.773248 350840.167400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0008007 for atom 1 spin 1) 0.0003039 :BIG check (qbig,qrms,qtot) 0.267D-03 0.309D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003361 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005261 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822748 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822642 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464982 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304134 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991216 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376340106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167987 0.000000 14883.145535 14889.313522 :RTO002: 2 12.233657 0.000000 2355.955970 2368.189627 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394152 0.000000 350518.773248 350840.167400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0008007 for atom 1 spin 1) 0.0003039 :BIG check (qbig,qrms,qtot) 0.267D-03 0.309D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003361 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005261 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822749 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822749 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822642 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464982 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304134 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991216 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000014 :SUM : SUM OF EIGENVALUES = -40.376340110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167987 0.000000 14883.145535 14889.313522 :RTO002: 2 12.233657 0.000000 2355.955970 2368.189627 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394152 0.000000 350518.773248 350840.167400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98947 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0008007 for atom 1 spin 1) 0.0003039 :BIG check (qbig,qrms,qtot) 0.267D-03 0.309D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003361 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005261 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822748 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.873040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3501 6.3743 6.1183 0.0246 2.0954 4.2789 0.0000 1.2463 1.3131 1.0736 2.4853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2533 0.4007 0.3153 0.4110 6.0285 0.5063 0.0195 0.4414 :VZZ001: EFG INSIDE SPHERE 1 = 1.822748 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6833 0.0995 0.0103 0.5629 1.1204 0.0000 0.0168 0.0239 0.0228 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.4112 1.6658 0.4115 0.0981 0.5003 0.0099 0.5081 :VZZ002: EFG INSIDE SPHERE 2 = -0.464963 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418897 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3943 4.3114 0.3252 0.0162 0.3694 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.304137 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: 1.8918 5.0040 0.3807 0.1627 1.6677 3.3364 0.0000 0.0455 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3486 0.3603 0.3462 0.1564 0.3741 :VZZ004: EFG INSIDE SPHERE 4 = 0.991215 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.376353485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7463205785 = 26.1512702592 sum_i Sigma_oo(i)*n(i)/2= 81.7327420191 *n/2= 81.7598459423 :EORB -0.58997739836 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.167983 0.000000 14883.145535 14889.313518 :RTO002: 2 12.233655 0.000000 2355.955970 2368.189625 :RTO003: 3 15.205376 0.000000 304.047010 319.252385 :RTO004: 4 321.394150 0.000000 350518.773248 350840.167398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8715139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9025456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0007967 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.266D-03 0.308D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0003368 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005257 :REDuction and DMIX in Broyd: 1.0989 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1169 0.0246 2.0954 4.2789 0.0000 1.2563 1.3172 1.0681 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3153 0.4121 6.0271 0.5064 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.664728 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5625 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6658 0.4114 0.0981 0.5003 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.421138 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418940 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.302371 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3483 0.3604 0.3458 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.975922 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375812876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8195343224 = 26.1608462462 sum_i Sigma_oo(i)*n(i)/2= 81.7906316551 *n/2= 81.808000386 :EORB -0.586293748832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173771 0.000000 14883.145535 14889.319307 :RTO002: 2 12.235430 0.000000 2355.955970 2368.191400 :RTO003: 3 15.205437 0.000000 304.047010 319.252446 :RTO004: 4 321.396115 0.000000 350518.773248 350840.169364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189396 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000484 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0005760 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.192D-03 0.289D-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 28.73980 DISTAN 0.0004588 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005785 :REDuction and DMIX in Broyd: 1.0988 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1169 0.0246 2.0954 4.2789 0.0000 1.2563 1.3172 1.0681 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3153 0.4121 6.0271 0.5064 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.664760 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5625 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6658 0.4114 0.0981 0.5003 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.421133 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418940 :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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.302372 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3483 0.3604 0.3458 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.975922 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999985 :SUM : SUM OF EIGENVALUES = -40.375816863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8195343224 = 26.1608462462 sum_i Sigma_oo(i)*n(i)/2= 81.7906316551 *n/2= 81.808000386 :EORB -0.586293748832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173770 0.000000 14883.145535 14889.319306 :RTO002: 2 12.235429 0.000000 2355.955970 2368.191399 :RTO003: 3 15.205437 0.000000 304.047010 319.252446 :RTO004: 4 321.396115 0.000000 350518.773248 350840.169363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189395 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0005776 for atom 1 spin 1) 0.0003194 :BIG check (qbig,qrms,qtot) 0.193D-03 0.289D-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 28.73980 DISTAN 0.0004589 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005786 :REDuction and DMIX in Broyd: 1.0988 0.2000 ------- 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 442.817 0.000 0.000 442.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -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)= -0.7200 E(BOTTOM)= -1.230 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6950 E(BOTTOM)= -2.400 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3165431 -3.3165431 -3.3114364 -3.3114364 -3.3016365 :EIG00006: -3.3004871 -1.6922194 -1.6747743 -0.7686424 -0.6610936 :EIG00011: -0.5039350 -0.5039350 -0.4790693 -0.4689051 -0.4689051 :EIG00016: -0.3803354 -0.2201054 -0.1127141 0.2688571 0.3090983 :EIG00021: 0.3138551 0.3299693 0.3299693 0.3448225 0.3448225 :EIG00026: 0.3575431 0.4027105 0.4071770 0.4071770 0.4515489 :EIG00031: 0.4515489 0.5194784 0.5523473 0.5824486 0.5871878 :EIG00036: 0.5871878 0.6070136 0.7365262 0.7878975 0.8014000 :EIG00041: 0.8014000 0.8120507 0.8761290 0.8793542 0.8885335 :EIG00046: 0.8885335 0.8981541 0.8981541 0.8998981 0.9016201 :EIG00051: 0.9099774 0.9099774 0.9148334 0.9187025 0.9232613 :EIG00056: 0.9232613 0.9543281 0.9732043 0.9994227 1.0321389 :EIG00061: 1.0550058 1.0894967 1.1237921 1.1237921 1.1242725 :EIG00066: 1.1297475 1.1297475 1.2247320 1.2977627 1.2977627 :EIG00071: 1.3100553 1.3894596 1.4506426 1.4506426 1.4806043 :EIG00076: 1.5034858 1.5182158 1.5725959 1.6783797 1.6783797 :EIG00081: 1.7024395 1.7504675 1.7504675 1.9064992 1.9473505 :EIG00086: 1.9473505 1.9628619 1.9911556 1.9911556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383812 0.449911 2.00000000 :BAN00029: 29 0.402734 0.452462 2.00000000 :BAN00030: 30 0.425219 0.463570 2.00000000 :BAN00031: 31 0.451549 0.479989 2.00000000 :BAN00032: 32 0.466543 0.525458 2.00000000 :BAN00033: 33 0.492678 0.552347 2.00000000 :BAN00034: 34 0.495222 0.587578 1.99751061 :BAN00035: 35 0.523420 0.587578 1.99419183 :BAN00036: 36 0.532325 0.600502 1.77865985 :BAN00037: 37 0.551829 0.708797 0.12223142 :BAN00038: 38 0.553544 0.738234 0.10740629 :BAN00039: 39 0.629705 0.789232 0.00000000 :BAN00040: 40 0.630124 0.801400 0.00000000 :BAN00041: 41 0.792310 0.876112 0.00000000 :BAN00042: 42 0.812051 0.877446 0.00000000 :BAN00043: 43 0.856293 0.883490 0.00000000 Energy to separate low and high energystates: 0.16590 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08519 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65257 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3504 6.3743 6.1169 0.0246 2.0954 4.2789 0.0000 1.2563 1.3172 1.0681 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: 0.0968 -0.1869 6.0590 -3.2687 0.0898 -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: 0.2536 0.3999 0.3153 0.4121 6.0271 0.5064 0.0195 0.4410 :VZZ001: EFG INSIDE SPHERE 1 = 1.664797 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.903723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1083 1.6834 0.0995 0.0103 0.5625 1.1209 0.0000 0.0169 0.0238 0.0227 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: 1.0290 -0.1472 0.0175 -0.3374 0.0014 -1.4334 0.0004 -1.9362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0793 0.4106 1.6658 0.4114 0.0981 0.5003 0.0098 0.5106 :VZZ002: EFG INSIDE SPHERE 2 = -0.421126 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 -0.6658 0.1815 -0.5479 0.0311 -0.6235 0.0092 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3941 4.3114 0.3252 0.0162 0.3687 0.0041 0.3565 :VZZ003: EFG INSIDE SPHERE 3 = 1.302373 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: 1.8918 5.0040 0.3808 0.1627 1.6677 3.3364 0.0000 0.0456 0.0478 0.0939 0.1935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6659 4.7159 -0.4836 0.0204 -0.5307 0.0062 -0.5552 Q-s-hi E-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 0.3483 0.3604 0.3458 0.1565 0.3734 :VZZ004: EFG INSIDE SPHERE 4 = 0.975922 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999977 :SUM : SUM OF EIGENVALUES = -40.375821483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8195343224 = 26.1608462462 sum_i Sigma_oo(i)*n(i)/2= 81.7906316551 *n/2= 81.808000386 :EORB -0.586293748832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.173769 0.000000 14883.145535 14889.319304 :RTO002: 2 12.235429 0.000000 2355.955970 2368.191399 :RTO003: 3 15.205437 0.000000 304.047010 319.252446 :RTO004: 4 321.396114 0.000000 350518.773248 350840.169363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8703638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9027933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7287718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8711608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9021654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0005794 for atom 1 spin 1) 0.0003198 :BIG check (qbig,qrms,qtot) 0.193D-03 0.290D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73980 DISTAN 0.0004590 :CHARG: CLM CHARGE TOTAL 6.14384 DISTAN 0.0005787 :REDuction and DMIX in Broyd: 1.0988 0.2000