--------- :ITE001: 1. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.53590E+00 :EFG001: EFG = 0.12535 *10**21 V / m**2 V20 TOT/SRF= 0.10856 -0.12651 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06268 0.00000 0.00000 -0.06268 0.00000 0.00000 0.00000 -0.06268 0.00000 0.00000 -0.06268 0.00000 0.00000 0.00000 0.12535 0.00000 0.00000 0.12535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33664E+00 :EFG002: EFG = -0.07269 *10**21 V / m**2 V20 TOT/SRF= -0.06295 -0.09057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03635 0.00000 0.00000 0.03635 0.00000 0.00000 0.00000 0.03635 0.00000 0.00000 0.03635 0.00000 0.00000 0.00000 -0.07269 0.00000 0.00000 -0.07269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.50288E+00 :EFG003: EFG = -0.12095 *10**21 V / m**2 V20 TOT/SRF= -0.10475 -0.13323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06048 0.00000 0.00000 0.06048 0.00000 0.00000 0.00000 0.06048 0.00000 0.00000 0.06048 0.00000 0.00000 0.00000 -0.12095 0.00000 0.00000 -0.12095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.83972E-01 :EFG004: EFG = -0.00666 *10**21 V / m**2 V20 TOT/SRF= -0.00577 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00333 0.00000 0.00000 0.00333 0.00000 0.00000 0.00000 0.00333 0.00000 0.00000 0.00333 0.00000 0.00000 0.00000 -0.00666 0.00000 0.00000 -0.00666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 463.462 0.000 0.000 463.462 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 666.677 0.000 0.000 666.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6859351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6859351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.9940702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.9940702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8355617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8355617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2769523E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2769523E-02 :DEN : DENSITY INTEGRALS = -15951.185750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.02290 -0.37936 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.80201 0.02290 -0.82490 v5,v5c,v5x -1.26741 -0.37936 -0.88805 :VZERY:v0,v0c,v0x -0.78550 0.00000 -0.78550 v5,v5c,v5x -0.78550 0.00000 -0.78550 :VZERX:v0,v0c,v0x 0.34948 0.99480 -0.64533 v5,v5c,v5x 0.34948 0.99480 -0.64533 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1250 E(BOTTOM)= -3.185 E(TOP)= -3.065 LOCAL ORBITAL :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.350 E(TOP)= 0.970 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.070 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.0500 E(BOTTOM)= -1.520 E(TOP)= -0.580 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7200 E(BOTTOM)= -2.420 E(TOP)= -1.020 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3600 E(BOTTOM)= -1.380 E(TOP)= 0.660 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.280 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1195261 -3.1195261 -3.1137166 -3.1137166 -3.1121125 :EIG00006: -3.1107825 -1.7301906 -1.7029894 -1.0285885 -0.9880762 :EIG00011: -0.5572223 -0.5572223 -0.5058701 -0.5049225 -0.5049225 :EIG00016: -0.4528249 -0.2004457 -0.0873521 0.0548736 0.0647109 :EIG00021: 0.0892404 0.0892404 0.1494175 0.1494175 0.3631960 :EIG00026: 0.3930315 0.4354126 0.4354126 0.4499695 0.4499695 :EIG00031: 0.5383966 0.6417217 0.6947075 0.7129062 0.7175986 :EIG00036: 0.7260465 0.7260465 0.7855830 0.8010274 0.8128371 :EIG00041: 0.8226393 0.8511140 0.8511140 0.8619004 0.8619004 :EIG00046: 0.8668721 0.8688437 0.8688437 0.8712741 0.8722052 :EIG00051: 0.8783098 0.8783098 0.9067490 0.9152124 0.9152124 :EIG00056: 0.9306022 0.9315848 0.9666895 0.9823757 0.9833685 :EIG00061: 1.0223040 1.0941085 1.0957865 1.0957865 1.0986623 :EIG00066: 1.0986623 1.1044178 1.1900410 1.2727336 1.2727971 :EIG00071: 1.2727971 1.3871177 1.4445702 1.4445702 1.5253242 :EIG00076: 1.5312428 1.5449448 1.5464466 1.6780242 1.6780242 :EIG00081: 1.6783333 1.6783333 1.7145635 1.9242794 1.9297936 :EIG00086: 1.9297936 1.9470535 1.9765896 1.9939487 1.9939487 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.423796 0.441591 2.00000000 :BAN00029: 29 0.433955 0.470124 2.00000000 :BAN00030: 30 0.443327 0.470982 2.00000000 :BAN00031: 31 0.538397 0.623454 2.00000000 :BAN00032: 32 0.585116 0.653311 2.00000000 :BAN00033: 33 0.603219 0.695901 2.00000000 :BAN00034: 34 0.603219 0.716552 1.98737444 :BAN00035: 35 0.662739 0.721450 1.89818082 :BAN00036: 36 0.662739 0.726047 1.76364108 :BAN00037: 37 0.698971 0.771089 0.24477253 :BAN00038: 38 0.700463 0.792774 0.10603113 :BAN00039: 39 0.785554 0.807588 0.00000000 :BAN00040: 40 0.790537 0.830043 0.00000000 :BAN00041: 41 0.822639 0.839647 0.00000000 :BAN00042: 42 0.825668 0.851114 0.00000000 :BAN00043: 43 0.826652 0.852656 0.00000000 Energy to separate low and high energystates: 0.21671 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.70704 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.249803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3306 6.3672 5.5191 0.0264 2.0917 4.2755 0.0000 1.2073 1.1864 0.9115 2.2137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0953 -0.1506 6.0583 -3.0751 0.0791 -0.0918 0.0055 -0.1328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2354 0.3525 0.3089 0.4510 5.4400 0.5989 0.0209 0.4718 :VZZ001: EFG INSIDE SPHERE 1 = -1.856882 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.992618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1114 1.7342 0.1328 0.0119 0.5720 1.1621 0.0000 0.0251 0.0317 0.0289 0.0471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0521 -0.1182 0.0315 -0.1420 0.0018 -1.1557 0.0005 -1.7881 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0593 0.3924 1.7027 0.4242 0.1311 0.5980 0.0114 0.6240 :VZZ002: EFG INSIDE SPHERE 2 = 0.365763 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.028322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8980 5.0576 0.0544 0.0138 1.6864 3.3713 0.0000 0.0049 0.0172 0.0047 0.0276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8939 -0.9863 4.9640 0.0686 0.0419 -0.5302 0.0123 -0.5425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0040 0.5053 0.0936 0.4791 0.0124 0.5834 0.0016 0.5213 :VZZ003: EFG INSIDE SPHERE 3 = -0.218222 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.331833 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8833 5.0049 0.3030 0.1337 1.6660 3.3389 0.0000 0.0537 0.0473 0.0621 0.1399 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8738 -1.6625 4.9131 -0.4772 0.1723 0.0195 0.0621 0.0337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.4533 0.0919 0.4398 0.1307 0.5775 0.0715 0.6121 :VZZ004: EFG INSIDE SPHERE 4 = 1.769674 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -40.982372497 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.960616906 Ry :2S 001: 2S -58.869809725 Ry :2PP001: 2P* -50.573051837 Ry :2P 001: 2P -49.655575596 Ry :3S 001: 3S -5.600032852 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 342.871 0.000 0.000 -342.871 :1S 002: 1S -152.037644125 Ry :2S 002: 2S -11.667785282 Ry :2PP002: 2P* -8.073460994 Ry :2P 002: 2P -8.006183462 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.954257248 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 579.097 0.000 0.000 -579.097 :1S 004: 1S -2844.656019942 Ry :2S 004: 2S -451.650509902 Ry :2PP004: 2P* -425.863311984 Ry :2P 004: 2P -395.498576018 Ry :3S 004: 3S -95.666416566 Ry :3PP004: 3P* -84.799984025 Ry :3P 004: 3P -78.881903331 Ry :3DD004: 3D* -59.858923857 Ry :3D 004: 3D -58.592927590 Ry :4S 004: 4S -18.371501104 Ry :4PP004: 4P* -14.374122196 Ry :4P 004: 4P -13.115735518 Ry :4DD004: 4D* -6.565865610 Ry :4D 004: 4D -6.347537746 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831858 0.000000 14881.636405 14887.468263 :RTO002: 2 12.278009 0.000000 2355.826595 2368.104604 :RTO003: 3 16.310536 0.000000 303.980299 320.290835 :RTO004: 4 319.401256 0.000000 350517.790279 350837.191535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7948176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2481243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9916737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 9.0283217 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.3290599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98918 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.3992948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9952710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8849057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.9506955 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4709238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00289 0.99999 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.8137907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1865980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.8817138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1556290 :DIS : CHARGE DISTANCE ( 0.8817138 for atom 3 spin 1) 0.5094329 :BIG check (qbig,qrms,qtot) 0.294D+00 0.433D+00 0.509D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.42253 DISTAN 0.5468163 :CHARG: CLM CHARGE TOTAL 6.13904 DISTAN 0.2896810 :REDuction and DMIX in Broyd: 0.4610 0.0922 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.3816386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8875749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.9776362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4673772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.589912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.591 0.000 0.000 120.591 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 87.580 0.000 0.000 87.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 120.591 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 87.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 120.591000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 87.580000000 partial forces --------- :ITE002: 2. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.52249E+00 :EFG001: EFG = 0.06745 *10**21 V / m**2 V20 TOT/SRF= 0.05841 -0.12989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.03373 0.00000 0.00000 -0.03373 0.00000 0.00000 0.00000 -0.03373 0.00000 0.00000 -0.03373 0.00000 0.00000 0.00000 0.06745 0.00000 0.00000 0.06745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.32947E+00 :EFG002: EFG = -0.06895 *10**21 V / m**2 V20 TOT/SRF= -0.05971 -0.09365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03447 0.00000 0.00000 0.03447 0.00000 0.00000 0.00000 0.03447 0.00000 0.00000 0.03447 0.00000 0.00000 0.00000 -0.06895 0.00000 0.00000 -0.06895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.52140E+00 :EFG003: EFG = -0.11794 *10**21 V / m**2 V20 TOT/SRF= -0.10214 -0.12477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05897 0.00000 0.00000 0.05897 0.00000 0.00000 0.00000 0.05897 0.00000 0.00000 0.05897 0.00000 0.00000 0.00000 -0.11794 0.00000 0.00000 -0.11794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90802E-01 :EFG004: EFG = 0.04117 *10**21 V / m**2 V20 TOT/SRF= 0.03565 -0.00731 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.02058 0.00000 0.00000 -0.02058 0.00000 0.00000 0.00000 -0.02058 0.00000 0.00000 -0.02058 0.00000 0.00000 0.00000 0.04117 0.00000 0.00000 0.04117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.705 0.000 0.000 502.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 321.004 0.000 0.000 321.004 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6788273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6788273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.9635010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.9635010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8385047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8385047E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2825847E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2825847E-02 :DEN : DENSITY INTEGRALS = -15950.090913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.04806 -0.39870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.77716 0.04806 -0.82522 v5,v5c,v5x -1.28595 -0.39870 -0.88726 :VZERY:v0,v0c,v0x -0.78519 0.00000 -0.78519 v5,v5c,v5x -0.78519 0.00000 -0.78519 :VZERX:v0,v0c,v0x 0.34970 0.99485 -0.64515 v5,v5c,v5x 0.34970 0.99485 -0.64515 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1650 E(BOTTOM)= -3.225 E(TOP)= -3.105 LOCAL ORBITAL :E2_0001: E( 2)= 0.6250 E(BOTTOM)= 0.320 E(TOP)= 0.930 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.070 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.0150 E(BOTTOM)= -1.490 E(TOP)= -0.540 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1586089 -3.1586089 -3.1529103 -3.1529103 -3.1504857 :EIG00006: -3.1491874 -1.7222009 -1.6963492 -0.9982710 -0.9526219 :EIG00011: -0.5471456 -0.5471456 -0.4998479 -0.4970211 -0.4970211 :EIG00016: -0.4441020 -0.2102303 -0.0954338 0.0855428 0.0921142 :EIG00021: 0.1171809 0.1171809 0.1824543 0.1824543 0.3536674 :EIG00026: 0.3793469 0.4177533 0.4177533 0.4373637 0.4373637 :EIG00031: 0.5093342 0.6206587 0.6734648 0.6840226 0.6962978 :EIG00036: 0.6962978 0.7157426 0.7493998 0.8029368 0.8144933 :EIG00041: 0.8235450 0.8579270 0.8579270 0.8603681 0.8603681 :EIG00046: 0.8730228 0.8730228 0.8749088 0.8773348 0.8778421 :EIG00051: 0.8840949 0.8840949 0.9046772 0.9046772 0.9072335 :EIG00056: 0.9357725 0.9384001 0.9600393 0.9701930 0.9895934 :EIG00061: 1.0289932 1.0939459 1.0940164 1.0986291 1.0986291 :EIG00066: 1.1024422 1.1024422 1.1897389 1.2720563 1.2724243 :EIG00071: 1.2724243 1.3848648 1.4439421 1.4439421 1.5180699 :EIG00076: 1.5187520 1.5386853 1.5509317 1.6759500 1.6759500 :EIG00081: 1.6844491 1.6844491 1.7074046 1.9207209 1.9280153 :EIG00086: 1.9280153 1.9465658 1.9867327 1.9909700 1.9909700 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.408883 0.428784 2.00000000 :BAN00029: 29 0.417233 0.463760 2.00000000 :BAN00030: 30 0.429109 0.463760 2.00000000 :BAN00031: 31 0.509334 0.594672 2.00000000 :BAN00032: 32 0.562520 0.628920 2.00000000 :BAN00033: 33 0.577519 0.674667 2.00000000 :BAN00034: 34 0.577519 0.684023 1.96321356 :BAN00035: 35 0.636439 0.696298 1.93731161 :BAN00036: 36 0.636812 0.696298 1.80969851 :BAN00037: 37 0.666308 0.763857 0.18662907 :BAN00038: 38 0.667666 0.776347 0.10314725 :BAN00039: 39 0.757999 0.802937 0.00000000 :BAN00040: 40 0.757999 0.832074 0.00000000 :BAN00041: 41 0.823545 0.842819 0.00000000 :BAN00042: 42 0.827680 0.857927 0.00000000 :BAN00043: 43 0.834208 0.860119 0.00000000 Energy to separate low and high energystates: 0.03542 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.67892 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.531222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3341 6.3628 5.8020 0.0260 2.0886 4.2743 0.0000 1.2723 1.2200 0.9394 2.3703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0939 -0.1696 6.0570 -3.1145 0.0769 -0.1169 0.0053 -0.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2401 0.3387 0.3057 0.4310 5.7251 0.5724 0.0206 0.4501 :VZZ001: EFG INSIDE SPHERE 1 = -3.970001 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.950245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1122 1.6987 0.1249 0.0121 0.5629 1.1359 0.0000 0.0225 0.0296 0.0285 0.0442 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0392 -0.1300 0.0210 -0.2964 0.0014 -1.5058 0.0005 -1.9706 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0730 0.3671 1.6778 0.4096 0.1236 0.5653 0.0116 0.5954 :VZZ002: EFG INSIDE SPHERE 2 = 0.100013 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.971997 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8943 5.0084 0.0511 0.0136 1.6676 3.3408 0.0000 0.0044 0.0161 0.0048 0.0259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8894 -0.9523 0.3143 -0.5571 0.0342 -0.6559 0.0097 -0.6955 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0050 0.3743 4.6941 0.1520 0.0168 0.3657 0.0039 0.2639 :VZZ003: EFG INSIDE SPHERE 3 = 0.005726 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.294076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8833 5.0026 0.2836 0.1173 1.6656 3.3372 0.0000 0.0429 0.0416 0.0622 0.1369 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8403 -1.6885 4.5822 -0.5149 0.0173 -0.7196 0.0057 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0430 0.1914 0.4207 0.2059 0.2664 0.2912 0.1117 0.3479 :VZZ004: EFG INSIDE SPHERE 4 = 1.855209 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -41.325205345 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.017980325 Ry :2S 001: 2S -58.925285837 Ry :2PP001: 2P* -50.629001105 Ry :2P 001: 2P -49.711478065 Ry :3S 001: 3S -5.640225693 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 366.470 0.000 0.000 -366.470 :1S 002: 1S -152.044968070 Ry :2S 002: 2S -11.675199758 Ry :2PP002: 2P* -8.080860142 Ry :2P 002: 2P -8.013582371 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.896564453 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 293.630 0.000 0.000 -293.630 :1S 004: 1S -2844.650562245 Ry :2S 004: 2S -451.644751341 Ry :2PP004: 2P* -425.857600165 Ry :2P 004: 2P -395.492845527 Ry :3S 004: 3S -95.660297428 Ry :3PP004: 3P* -84.793880928 Ry :3P 004: 3P -78.875785361 Ry :3DD004: 3D* -59.852846347 Ry :3D 004: 3D -58.586844403 Ry :4S 004: 4S -18.365258772 Ry :4PP004: 4P* -14.367884094 Ry :4P 004: 4P -13.109500488 Ry :4DD004: 4D* -6.559634459 Ry :4D 004: 4D -6.341307019 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.891858 0.000000 14881.976391 14887.868249 :RTO002: 2 12.290097 0.000000 2355.828345 2368.118442 :RTO003: 3 16.195260 0.000000 303.962467 320.157727 :RTO004: 4 319.437200 0.000000 350517.839007 350837.276207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.5048884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5295696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9493007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.9719963 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.2913041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98923 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.3816386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9765924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8875749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.9776362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4673772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5657636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1518309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.8080491 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1751067 :DIS : CHARGE DISTANCE ( 0.8080491 for atom 3 spin 1) 0.4251876 :BIG check (qbig,qrms,qtot) 0.269D+00 0.358D+00 0.425D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.47667 DISTAN 0.5322997 :CHARG: CLM CHARGE TOTAL 6.13912 DISTAN 0.2342761 :REDuction and DMIX in Broyd: 0.5273 0.1055 :INFO : Dynamic rescale 0.232D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8949 Expected 1.0000 Next 0.7075 All 0.8325 :INFO : Bounds 0.300D-01 0.200D+00 0.141D+00 0.300D-01 :DIRM : MEMORY 1/8 RESCALE 2.317 RED 0.895 PRED 1.000 NEXT 0.708 :INFO : DMIXM and Projections 0.300D-01 0.708D+00 :DIRP : |BROYD|= 0.447D+00 |PRATT|= 0.139D+00 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.103D+01 |PRATT|= 0.326D+00 ANGLE= 1.5 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.2939702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9372905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8929533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.0729260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4498451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.480598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 136.235 0.000 0.000 136.235 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 27.374 0.000 0.000 27.374 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 0.000 136.235 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 27.374 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 136.235000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 27.374000000 partial forces --------- :ITE003: 3. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.49566E+00 :EFG001: EFG = -0.36998 *10**21 V / m**2 V20 TOT/SRF= -0.32041 -0.13147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18499 0.00000 0.00000 0.18499 0.00000 0.00000 0.00000 0.18499 0.00000 0.00000 0.18499 0.00000 0.00000 0.00000 -0.36998 0.00000 0.00000 -0.36998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.31365E+00 :EFG002: EFG = -0.07511 *10**21 V / m**2 V20 TOT/SRF= -0.06505 -0.09749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03756 0.00000 0.00000 0.03756 0.00000 0.00000 0.00000 0.03756 0.00000 0.00000 0.03756 0.00000 0.00000 0.00000 -0.07511 0.00000 0.00000 -0.07511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.57213E+00 :EFG003: EFG = -0.08862 *10**21 V / m**2 V20 TOT/SRF= -0.07675 -0.09873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04431 0.00000 0.00000 0.04431 0.00000 0.00000 0.00000 0.04431 0.00000 0.00000 0.04431 0.00000 0.00000 0.00000 -0.08862 0.00000 0.00000 -0.08862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10388E+00 :EFG004: EFG = 0.22488 *10**21 V / m**2 V20 TOT/SRF= 0.19475 -0.00032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11244 0.00000 0.00000 -0.11244 0.00000 0.00000 0.00000 -0.11244 0.00000 0.00000 -0.11244 0.00000 0.00000 0.00000 0.22488 0.00000 0.00000 0.22488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 532.301 0.000 0.000 532.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 627.941 0.000 0.000 -627.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6515606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6515606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8597530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8597530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8494877E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8494877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3045755E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3045755E-02 :DEN : DENSITY INTEGRALS = -15947.399144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.12032 -0.43720 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.70617 0.12032 -0.82649 v5,v5c,v5x -1.32144 -0.43720 -0.88425 :VZERY:v0,v0c,v0x -0.78373 0.00000 -0.78373 v5,v5c,v5x -0.78373 0.00000 -0.78373 :VZERX:v0,v0c,v0x 0.35024 0.99442 -0.64418 v5,v5c,v5x 0.35024 0.99442 -0.64418 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2525 E(BOTTOM)= -3.310 E(TOP)= -3.195 LOCAL ORBITAL :E2_0001: E( 2)= 0.5450 E(BOTTOM)= 0.240 E(TOP)= 0.850 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.9050 E(BOTTOM)= -1.390 E(TOP)= -0.420 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7000 E(BOTTOM)= -2.400 E(TOP)= -1.000 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3400 E(BOTTOM)= -1.360 E(TOP)= 0.680 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3100 E(BOTTOM)= 0.310 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2479525 -3.2479525 -3.2425165 -3.2425165 -3.2368344 :EIG00006: -3.2356067 -1.7075011 -1.6854657 -0.9083458 -0.8437156 :EIG00011: -0.5258492 -0.5258492 -0.4892525 -0.4821213 -0.4821213 :EIG00016: -0.4222007 -0.2308724 -0.1154441 0.1720852 0.1764560 :EIG00021: 0.2003434 0.2003434 0.2806891 0.2806891 0.3281592 :EIG00026: 0.3487775 0.3775127 0.3775127 0.4081050 0.4081050 :EIG00031: 0.4430655 0.5649432 0.6064383 0.6235817 0.6293630 :EIG00036: 0.6293630 0.6668538 0.7218677 0.7964608 0.8039254 :EIG00041: 0.8273643 0.8273643 0.8453686 0.8684915 0.8684915 :EIG00046: 0.8805911 0.8805911 0.8850275 0.8855858 0.8886555 :EIG00051: 0.8918424 0.8918424 0.9022219 0.9022219 0.9049830 :EIG00056: 0.9083817 0.9446318 0.9495992 0.9799255 1.0040874 :EIG00061: 1.0421007 1.0774229 1.0981107 1.1063172 1.1063172 :EIG00066: 1.1101144 1.1101144 1.1945485 1.2751864 1.2751864 :EIG00071: 1.2770712 1.3798075 1.4412938 1.4412938 1.4892387 :EIG00076: 1.5009905 1.5241852 1.5594458 1.6706139 1.6706139 :EIG00081: 1.6918322 1.7042868 1.7042868 1.9104538 1.9274640 :EIG00086: 1.9274640 1.9469838 1.9837289 1.9837289 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.375037 0.399107 2.00000000 :BAN00029: 29 0.380702 0.447981 2.00000000 :BAN00030: 30 0.395278 0.447981 2.00000000 :BAN00031: 31 0.443066 0.528033 2.00000000 :BAN00032: 32 0.505129 0.570262 2.00000000 :BAN00033: 33 0.521972 0.606438 2.00000000 :BAN00034: 34 0.521972 0.628736 1.99535903 :BAN00035: 35 0.570115 0.629363 1.98078734 :BAN00036: 36 0.575919 0.629444 1.74283838 :BAN00037: 37 0.593203 0.735271 0.15201627 :BAN00038: 38 0.593203 0.736419 0.12899899 :BAN00039: 39 0.682298 0.796461 0.00000000 :BAN00040: 40 0.682298 0.818819 0.00000000 :BAN00041: 41 0.809592 0.852056 0.00000000 :BAN00042: 42 0.819496 0.857964 0.00000000 :BAN00043: 43 0.845267 0.867751 0.00000000 Energy to separate low and high energystates: 0.11417 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.62385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.068587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3353 6.3570 6.3460 0.0244 2.0848 4.2721 0.0000 1.3204 1.3039 1.0166 2.7050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1922 6.0602 -3.2011 0.0854 -0.1376 0.0054 -0.1725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2379 0.3073 0.2967 0.3980 6.2605 0.5101 0.0191 0.4088 :VZZ001: EFG INSIDE SPHERE 1 = -5.436160 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.831295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1121 1.5950 0.1096 0.0121 0.5265 1.0685 0.0000 0.0174 0.0256 0.0265 0.0401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0318 -0.1518 0.0235 -0.2971 0.0014 -1.4644 0.0005 -1.9224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.3772 1.5718 0.3783 0.1082 0.4947 0.0116 0.5331 :VZZ002: EFG INSIDE SPHERE 2 = 0.265393 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.784006 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8824 4.8369 0.0469 0.0132 1.6044 3.2325 0.0000 0.0037 0.0144 0.0050 0.0237 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8783 -0.8453 0.2512 -0.5521 0.0331 -0.6393 0.0096 -0.6774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0042 0.3406 4.5857 0.2438 0.0138 0.3244 0.0036 0.2910 :VZZ003: EFG INSIDE SPHERE 3 = 0.537199 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.287089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8853 5.0000 0.2828 0.1120 1.6653 3.3347 0.0000 0.0324 0.0362 0.0693 0.1451 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8412 -1.6780 4.6441 -0.4991 0.0171 -0.6750 0.0057 -0.6994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0442 0.2402 0.3558 0.2807 0.2656 0.2819 0.1062 0.3260 :VZZ004: EFG INSIDE SPHERE 4 = 1.811472 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -41.834901160 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.151408173 Ry :2S 001: 2S -59.054521769 Ry :2PP001: 2P* -50.759350179 Ry :2P 001: 2P -49.841715895 Ry :3S 001: 3S -5.731809358 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 380.174 0.000 0.000 -380.174 :1S 002: 1S -152.064485214 Ry :2S 002: 2S -11.694266970 Ry :2PP002: 2P* -8.099935328 Ry :2P 002: 2P -8.032652878 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.711493596 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 489.754 0.000 0.000 489.754 :1S 004: 1S -2844.646370006 Ry :2S 004: 2S -451.639389778 Ry :2PP004: 2P* -425.852425462 Ry :2P 004: 2P -395.487596795 Ry :3S 004: 3S -95.653397167 Ry :3PP004: 3P* -84.787051783 Ry :3P 004: 3P -78.868884830 Ry :3DD004: 3D* -59.846133202 Ry :3D 004: 3D -58.580105330 Ry :4S 004: 4S -18.357243073 Ry :4PP004: 4P* -14.359841904 Ry :4P 004: 4P -13.101415716 Ry :4DD004: 4D* -6.551442365 Ry :4D 004: 4D -6.333097274 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.899502 0.000000 14882.806366 14888.705869 :RTO002: 2 12.290629 0.000000 2355.842584 2368.133213 :RTO003: 3 15.809795 0.000000 303.903963 319.713758 :RTO004: 4 320.163668 0.000000 350518.103208 350838.266876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.0580126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0669948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8303517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.7840065 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.2843230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98936 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.2939702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9372905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8929533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.0729260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4498451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1732329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1001320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.5627477 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.1614277 :DIS : CHARGE DISTANCE ( 0.5627477 for atom 3 spin 1) 0.2493851 :BIG check (qbig,qrms,qtot) 0.188D+00 0.219D+00 0.249D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 21.79020 DISTAN 0.4807080 :CHARG: CLM CHARGE TOTAL 6.13980 DISTAN 0.1296804 :REDuction and DMIX in Broyd: 0.7073 0.1415 :INFO : Dynamic rescale 0.207D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7490 Expected 0.7075 Next 0.6699 All 0.6189 :INFO : Bounds 0.485D-01 0.200D+00 0.149D+00 0.485D-01 :DIRM : MEMORY 2/8 RESCALE 2.068 RED 0.749 PRED 0.708 NEXT 0.670 :INFO : DMIXM and Projections 0.485D-01 0.670D+00 :DIRP : |BROYD|= 0.729D+00 |PRATT|= 0.181D+00 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.135D+01 |PRATT|= 0.320D+00 ANGLE= 11.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.0843093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9339518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8850190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.2174612 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4214134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.283169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.127 0.000 0.000 152.127 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 138.187 0.000 0.000 -138.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 152.127 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -138.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 152.127000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -138.187000000 partial forces --------- :ITE004: 4. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.49379E+00 :EFG001: EFG = -1.15116 *10**21 V / m**2 V20 TOT/SRF= -0.99693 -0.10926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.57558 0.00000 0.00000 0.57558 0.00000 0.00000 0.00000 0.57558 0.00000 0.00000 0.57558 0.00000 0.00000 0.00000 -1.15116 0.00000 0.00000 -1.15116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.30303E+00 :EFG002: EFG = -0.00031 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.08706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.62337E+00 :EFG003: EFG = 0.02382 *10**21 V / m**2 V20 TOT/SRF= 0.02063 -0.06507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01191 0.00000 0.00000 -0.01191 0.00000 0.00000 0.00000 -0.01191 0.00000 0.00000 -0.01191 0.00000 0.00000 0.00000 0.02382 0.00000 0.00000 0.02382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10507E+00 :EFG004: EFG = 0.52784 *10**21 V / m**2 V20 TOT/SRF= 0.45713 0.00148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26392 0.00000 0.00000 -0.26392 0.00000 0.00000 0.00000 -0.26392 0.00000 0.00000 -0.26392 0.00000 0.00000 0.00000 0.52784 0.00000 0.00000 0.52784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 329.850 0.000 0.000 329.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1446.503 0.000 0.000 -1446.503 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6022995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6022995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7054300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7054300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8559885E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8559885E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3456513E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3456513E-02 :DEN : DENSITY INTEGRALS = -15946.692765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19945 -0.43428 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.62957 0.19945 -0.82902 v5,v5c,v5x -1.31191 -0.43428 -0.87764 :VZERY:v0,v0c,v0x -0.78014 0.00000 -0.78014 v5,v5c,v5x -0.78014 0.00000 -0.78014 :VZERX:v0,v0c,v0x 0.35023 0.99221 -0.64198 v5,v5c,v5x 0.35023 0.99221 -0.64198 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.340 E(TOP)= -3.230 LOCAL ORBITAL :E2_0001: E( 2)= 0.5150 E(BOTTOM)= 0.220 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.100 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7700 E(BOTTOM)= -1.270 E(TOP)= -0.270 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3450 E(BOTTOM)= -1.360 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3100 E(BOTTOM)= 0.310 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2820908 -3.2820908 -3.2767885 -3.2767885 -3.2667760 :EIG00006: -3.2655746 -1.7060925 -1.6878943 -0.8098279 -0.7128580 :EIG00011: -0.5171019 -0.5171019 -0.4893998 -0.4801995 -0.4801995 :EIG00016: -0.3991394 -0.2380923 -0.1286170 0.2474538 0.2768731 :EIG00021: 0.2929200 0.2929200 0.3107466 0.3450483 0.3450483 :EIG00026: 0.3477529 0.3971375 0.3971375 0.4119909 0.4119909 :EIG00031: 0.4197148 0.5409639 0.5776784 0.6005176 0.6057463 :EIG00036: 0.6057463 0.6359862 0.7272300 0.7843349 0.7974236 :EIG00041: 0.8074334 0.8074334 0.8526779 0.8652715 0.8652715 :EIG00046: 0.8753463 0.8753463 0.8778099 0.8806281 0.8834015 :EIG00051: 0.8860441 0.8860441 0.8961860 0.8985393 0.8985393 :EIG00056: 0.9020628 0.9445491 0.9508127 0.9849988 1.0120901 :EIG00061: 1.0443447 1.0788973 1.1085623 1.1140844 1.1140844 :EIG00066: 1.1150133 1.1150133 1.2069496 1.2844196 1.2844196 :EIG00071: 1.2946315 1.3764955 1.4382508 1.4382508 1.4737401 :EIG00076: 1.4889654 1.5133412 1.5604112 1.6707111 1.6707111 :EIG00081: 1.6876416 1.7282317 1.7282317 1.9016447 1.9315741 :EIG00086: 1.9315741 1.9516651 1.9793600 1.9793600 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.372687 0.420750 2.00000000 :BAN00029: 29 0.383865 0.447609 2.00000000 :BAN00030: 30 0.396988 0.447609 2.00000000 :BAN00031: 31 0.419715 0.504091 2.00000000 :BAN00032: 32 0.482182 0.547285 2.00000000 :BAN00033: 33 0.502812 0.577678 2.00000000 :BAN00034: 34 0.502812 0.605454 1.99677011 :BAN00035: 35 0.547027 0.605746 1.99133556 :BAN00036: 36 0.552178 0.613324 1.74553068 :BAN00037: 37 0.566616 0.718173 0.14025004 :BAN00038: 38 0.566616 0.731685 0.12611361 :BAN00039: 39 0.654328 0.784335 0.00000000 :BAN00040: 40 0.654328 0.803443 0.00000000 :BAN00041: 41 0.797583 0.851829 0.00000000 :BAN00042: 42 0.804662 0.856177 0.00000000 :BAN00043: 43 0.844334 0.861339 0.00000000 Energy to separate low and high energystates: 0.15780 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60178 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.201598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3341 6.3506 6.4874 0.0236 2.0833 4.2673 0.0000 1.3418 1.3309 1.0529 2.7620 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.2039 6.0592 -3.2343 0.0857 -0.1499 0.0053 -0.1846 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2381 0.2942 0.2914 0.3827 6.4019 0.4866 0.0184 0.3911 :VZZ001: EFG INSIDE SPHERE 1 = -4.808142 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.810859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1161 1.5763 0.1044 0.0118 0.5225 1.0537 0.0000 0.0165 0.0244 0.0257 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0380 -0.1641 0.0205 -0.3292 0.0014 -1.4439 0.0005 -1.9427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0780 0.3781 1.5558 0.3622 0.1030 0.4739 0.0113 0.5091 :VZZ002: EFG INSIDE SPHERE 2 = 0.014160 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.490933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8658 4.5612 0.0461 0.0132 1.5055 3.0558 0.0000 0.0040 0.0136 0.0057 0.0229 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8609 -0.7169 0.1949 -0.5570 0.0316 -0.6345 0.0093 -0.6702 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0048 0.3576 4.3662 0.3503 0.0146 0.3632 0.0039 0.3588 :VZZ003: EFG INSIDE SPHERE 3 = 1.068407 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.383888 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8904 5.0019 0.3417 0.1431 1.6671 3.3348 0.0000 0.0386 0.0413 0.0865 0.1753 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8437 -1.6794 4.7056 -0.4954 0.0195 -0.5779 0.0062 -0.6025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0468 0.3175 0.2963 0.3620 0.3223 0.3437 0.1369 0.3946 :VZZ004: EFG INSIDE SPHERE 4 = 1.013724 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -40.940794668 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.205378520 Ry :2S 001: 2S -59.108591193 Ry :2PP001: 2P* -50.813722047 Ry :2P 001: 2P -49.896051912 Ry :3S 001: 3S -5.766230907 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 238.555 0.000 0.000 -238.555 :1S 002: 1S -152.093747291 Ry :2S 002: 2S -11.719613523 Ry :2PP002: 2P* -8.125553091 Ry :2P 002: 2P -8.058247374 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.480453388 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1159.521 0.000 0.000 1159.521 :1S 004: 1S -2844.657860530 Ry :2S 004: 2S -451.648917515 Ry :2PP004: 2P* -425.862256699 Ry :2P 004: 2P -395.497306281 Ry :3S 004: 3S -95.660492459 Ry :3PP004: 3P* -84.794257288 Ry :3P 004: 3P -78.875982654 Ry :3DD004: 3D* -59.853516140 Ry :3D 004: 3D -58.587448448 Ry :4S 004: 4S -18.362959165 Ry :4PP004: 4P* -14.365543579 Ry :4P 004: 4P -13.107085107 Ry :4DD004: 4D* -6.557014573 Ry :4D 004: 4D -6.338653198 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864258 0.000000 14883.222208 14889.086467 :RTO002: 2 12.352109 0.000000 2355.898469 2368.250577 :RTO003: 3 15.278298 0.000000 303.839813 319.118111 :RTO004: 4 321.822978 0.000000 350518.491209 350840.314187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.2254139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2000333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8099215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4909329 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.3811308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.0843093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9339518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8850190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.2174612 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4214134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1994874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0853646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2715172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0703453 :DIS : CHARGE DISTANCE ( 0.2715172 for atom 3 spin 1) 0.1566786 :BIG check (qbig,qrms,qtot) 0.905D-01 0.125D+00 0.157D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.72665 DISTAN 0.3843549 :CHARG: CLM CHARGE TOTAL 6.14154 DISTAN 0.0704491 :REDuction and DMIX in Broyd: 0.8310 0.1662 :INFO : Dynamic rescale 0.184D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6835 Expected 0.6699 Next 0.8344 All 0.6237 :INFO : Bounds 0.778D-01 0.200D+00 0.120D+00 0.778D-01 :DIRM : MEMORY 3/8 RESCALE 1.845 RED 0.684 PRED 0.670 NEXT 0.834 :INFO : DMIXM and Projections 0.778D-01 0.834D+00 :DIRP : |BROYD|= 0.399D+00 |PRATT|= 0.207D+00 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.561D+00 |PRATT|= 0.309D+00 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.9688993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9567999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8760546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.2670994 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4155964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.170721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 91.295 0.000 0.000 91.295 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 286.982 0.000 0.000 -286.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 91.295 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -286.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 91.295000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -286.982000000 partial forces --------- :ITE005: 5. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = -1.58674 *10**21 V / m**2 V20 TOT/SRF= -1.37416 -0.08952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.79337 0.00000 0.00000 0.79337 0.00000 0.00000 0.00000 0.79337 0.00000 0.00000 0.79337 0.00000 0.00000 0.00000 -1.58674 0.00000 0.00000 -1.58674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.30941E+00 :EFG002: EFG = 0.02037 *10**21 V / m**2 V20 TOT/SRF= 0.01764 -0.07282 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01018 0.00000 0.00000 -0.01018 0.00000 0.00000 0.00000 -0.01018 0.00000 0.00000 -0.01018 0.00000 0.00000 0.00000 0.02037 0.00000 0.00000 0.02037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.62637E+00 :EFG003: EFG = 0.15208 *10**21 V / m**2 V20 TOT/SRF= 0.13171 -0.05809 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07604 0.00000 0.00000 -0.07604 0.00000 0.00000 0.00000 -0.07604 0.00000 0.00000 -0.07604 0.00000 0.00000 0.00000 0.15208 0.00000 0.00000 0.15208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.95972E-01 :EFG004: EFG = 0.60807 *10**21 V / m**2 V20 TOT/SRF= 0.52661 -0.00256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30404 0.00000 0.00000 -0.30404 0.00000 0.00000 0.00000 -0.30404 0.00000 0.00000 -0.30404 0.00000 0.00000 0.00000 0.60807 0.00000 0.00000 0.60807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 146.677 0.000 0.000 146.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1158.346 0.000 0.000 -1158.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5743394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5743394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6229591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6229591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8394558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8394558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3678274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.3678274E-02 :DEN : DENSITY INTEGRALS = -15948.198743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20601 -0.40081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.62513 0.20601 -0.83114 v5,v5c,v5x -1.27336 -0.40081 -0.87255 :VZERY:v0,v0c,v0x -0.77798 0.00000 -0.77798 v5,v5c,v5x -0.77798 0.00000 -0.77798 :VZERX:v0,v0c,v0x 0.35059 0.99170 -0.64111 v5,v5c,v5x 0.35059 0.99170 -0.64111 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2500 E(BOTTOM)= -3.305 E(TOP)= -3.195 LOCAL ORBITAL :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.250 E(TOP)= 0.850 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.100 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.260 E(TOP)= -0.240 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3550 E(BOTTOM)= -1.370 E(TOP)= 0.660 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2483229 -3.2483229 -3.2429729 -3.2429729 -3.2307537 :EIG00006: -3.2295308 -1.7138187 -1.6961890 -0.7980995 -0.6934052 :EIG00011: -0.5240026 -0.5240026 -0.4963087 -0.4882421 -0.4882421 :EIG00016: -0.3986136 -0.2282949 -0.1221258 0.2570566 0.2884222 :EIG00021: 0.3042907 0.3042907 0.3174881 0.3618370 0.3618392 :EIG00026: 0.3618392 0.4109591 0.4109591 0.4294659 0.4294659 :EIG00031: 0.4484332 0.5642241 0.6089059 0.6180460 0.6331879 :EIG00036: 0.6331879 0.6682327 0.7287888 0.7872241 0.7928556 :EIG00041: 0.8214695 0.8214695 0.8464362 0.8576397 0.8576397 :EIG00046: 0.8685147 0.8685147 0.8697261 0.8738622 0.8791922 :EIG00051: 0.8791922 0.8882476 0.8927488 0.8927488 0.9055588 :EIG00056: 0.9056431 0.9372743 0.9499703 0.9807687 1.0127399 :EIG00061: 1.0368058 1.0868180 1.1090963 1.1157721 1.1157721 :EIG00066: 1.1162874 1.1162874 1.2111245 1.2868206 1.2868206 :EIG00071: 1.2995314 1.3787562 1.4392381 1.4392381 1.4836235 :EIG00076: 1.4937005 1.5154323 1.5559474 1.6766276 1.6766276 :EIG00081: 1.6973081 1.7313084 1.7313084 1.9031297 1.9333619 :EIG00086: 1.9333619 1.9554077 1.9823742 1.9823742 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.385393 0.436330 2.00000000 :BAN00029: 29 0.399865 0.460510 2.00000000 :BAN00030: 30 0.412993 0.460510 2.00000000 :BAN00031: 31 0.448433 0.532549 2.00000000 :BAN00032: 32 0.506540 0.572490 2.00000000 :BAN00033: 33 0.519249 0.608906 2.00000000 :BAN00034: 34 0.519249 0.629692 1.97947692 :BAN00035: 35 0.572248 0.633188 1.93534553 :BAN00036: 36 0.577179 0.633188 1.81292160 :BAN00037: 37 0.597849 0.729608 0.15152795 :BAN00038: 38 0.597849 0.737862 0.12072800 :BAN00039: 39 0.684736 0.787224 0.00000000 :BAN00040: 40 0.684736 0.810380 0.00000000 :BAN00041: 41 0.798816 0.845016 0.00000000 :BAN00042: 42 0.810915 0.851341 0.00000000 :BAN00043: 43 0.839912 0.858871 0.00000000 Energy to separate low and high energystates: 0.17035 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.62147 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3318 6.3489 6.2714 0.0241 2.0840 4.2648 0.0000 1.3168 1.3037 1.0295 2.6214 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.1946 6.0563 -3.2015 0.0797 -0.1425 0.0053 -0.1766 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2396 0.3072 0.2926 0.3953 6.1916 0.5133 0.0188 0.4076 :VZZ001: EFG INSIDE SPHERE 1 = -3.242280 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.878568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1177 1.6383 0.1084 0.0116 0.5486 1.0898 0.0000 0.0183 0.0260 0.0266 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0491 -0.1559 0.0166 -0.3630 0.0014 -1.4602 0.0004 -1.9905 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0688 0.3825 1.6219 0.3742 0.1069 0.5072 0.0112 0.5355 :VZZ002: EFG INSIDE SPHERE 2 = -0.540876 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.430991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8621 4.5039 0.0471 0.0132 1.4849 3.0189 0.0000 0.0042 0.0136 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8569 -0.6979 0.1864 -0.5654 0.0313 -0.6413 0.0093 -0.6765 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0053 0.3751 4.3174 0.3644 0.0157 0.3796 0.0040 0.3742 :VZZ003: EFG INSIDE SPHERE 3 = 1.162663 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.433771 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8920 5.0073 0.3666 0.1610 1.6694 3.3380 0.0000 0.0435 0.0454 0.0916 0.1861 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8443 -1.6874 4.7179 -0.5026 0.0201 -0.5589 0.0062 -0.5857 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0476 0.3307 0.2894 0.3755 0.3464 0.3591 0.1548 0.4163 :VZZ004: EFG INSIDE SPHERE 4 = 0.394195 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.908642797 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.158718854 Ry :2S 001: 2S -59.065390179 Ry :2PP001: 2P* -50.769967004 Ry :2P 001: 2P -49.852346078 Ry :3S 001: 3S -5.731096426 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 121.101 0.000 0.000 -121.101 :1S 002: 1S -152.100507847 Ry :2S 002: 2S -11.723805670 Ry :2PP002: 2P* -8.129925754 Ry :2P 002: 2P -8.062604547 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.450903418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 910.162 0.000 0.000 910.162 :1S 004: 1S -2844.664790237 Ry :2S 004: 2S -451.654942101 Ry :2PP004: 2P* -425.868398353 Ry :2P 004: 2P -395.503397641 Ry :3S 004: 3S -95.665796732 Ry :3PP004: 3P* -84.799587564 Ry :3P 004: 3P -78.881298212 Ry :3DD004: 3D* -59.858881333 Ry :3D 004: 3D -58.592805651 Ry :4S 004: 4S -18.369139218 Ry :4PP004: 4P* -14.371814556 Ry :4P 004: 4P -13.113466560 Ry :4DD004: 4D* -6.563627954 Ry :4D 004: 4D -6.345303012 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.820778 0.000000 14883.030347 14888.851124 :RTO002: 2 12.377754 0.000000 2355.934695 2368.312448 :RTO003: 3 15.170889 0.000000 303.853365 319.024255 :RTO004: 4 322.232979 0.000000 350518.496005 350840.728984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.5493617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8776354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4309905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4310105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98942 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.9688993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9567999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8760546 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.2670994 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4155964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0989472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0694549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2271270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0444747 :DIS : CHARGE DISTANCE ( 0.2271270 for atom 3 spin 1) 0.1100009 :BIG check (qbig,qrms,qtot) 0.757D-01 0.923D-01 0.110D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 23.43863 DISTAN 0.3247002 :CHARG: CLM CHARGE TOTAL 6.14247 DISTAN 0.0493457 :REDuction and DMIX in Broyd: 0.9025 0.1805 :INFO : Dynamic rescale 0.169D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7760 Expected 0.8344 Next 0.5404 All 0.7625 :INFO : Bounds 0.102D+00 0.200D+00 0.185D+00 0.102D+00 :DIRM : MEMORY 4/8 RESCALE 1.694 RED 0.776 PRED 0.834 NEXT 0.540 :INFO : DMIXM and Projections 0.102D+00 0.540D+00 :DIRP : |BROYD|= 0.136D+01 |PRATT|= 0.211D+00 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.190D+01 |PRATT|= 0.298D+00 ANGLE= 6.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6656014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8773372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.3947562 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4147399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.148804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 25.576 0.000 0.000 25.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 248.184 0.000 0.000 -248.184 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 25.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -248.184 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 25.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -248.184000000 partial forces --------- :ITE006: 6. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.57442E+00 :EFG001: EFG = -2.88112 *10**21 V / m**2 V20 TOT/SRF= -2.49512 -0.04902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.44056 0.00000 0.00000 1.44056 0.00000 0.00000 0.00000 1.44056 0.00000 0.00000 1.44056 0.00000 0.00000 0.00000 -2.88112 0.00000 0.00000 -2.88112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.34591E+00 :EFG002: EFG = -0.41048 *10**21 V / m**2 V20 TOT/SRF= -0.35549 -0.03091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20524 0.00000 0.00000 0.20524 0.00000 0.00000 0.00000 0.20524 0.00000 0.00000 0.20524 0.00000 0.00000 0.00000 -0.41048 0.00000 0.00000 -0.41048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.62640E+00 :EFG003: EFG = 0.75278 *10**21 V / m**2 V20 TOT/SRF= 0.65193 -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 -0.37639 0.00000 0.00000 -0.37639 0.00000 0.00000 0.00000 -0.37639 0.00000 0.00000 -0.37639 0.00000 0.00000 0.00000 0.75278 0.00000 0.00000 0.75278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.71166E-01 :EFG004: EFG = 0.50736 *10**21 V / m**2 V20 TOT/SRF= 0.43939 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 0.50736 0.00000 0.00000 0.50736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 131.865 0.000 0.000 -131.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 590.521 0.000 0.000 590.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4850788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4850788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3485557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3485557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7411058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.7411058E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4167089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4167089E-02 :DEN : DENSITY INTEGRALS = -15950.595731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19941 -0.32114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63973 0.19941 -0.83915 v5,v5c,v5x -1.16700 -0.32114 -0.84585 :VZERY:v0,v0c,v0x -0.77011 0.00000 -0.77011 v5,v5c,v5x -0.77011 0.00000 -0.77011 :VZERX:v0,v0c,v0x 0.35494 0.99530 -0.64036 v5,v5c,v5x 0.35494 0.99530 -0.64036 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2075 E(BOTTOM)= -3.265 E(TOP)= -3.150 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.310 E(TOP)= 0.890 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.070 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7350 E(BOTTOM)= -1.250 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7300 E(BOTTOM)= -2.430 E(TOP)= -1.030 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3700 E(BOTTOM)= -1.390 E(TOP)= 0.650 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2095276 -3.2095276 -3.2042582 -3.2042582 -3.1821978 :EIG00006: -3.1809756 -1.7299826 -1.7127727 -0.7921595 -0.6791270 :EIG00011: -0.5405481 -0.5405481 -0.5113357 -0.5059405 -0.5059405 :EIG00016: -0.4037732 -0.1951289 -0.0950645 0.2643657 0.2917793 :EIG00021: 0.3101808 0.3101808 0.3354005 0.3865299 0.3903665 :EIG00026: 0.3903665 0.4464182 0.4464182 0.4471871 0.4471871 :EIG00031: 0.4922203 0.5975068 0.6454110 0.6499377 0.6743021 :EIG00036: 0.6743021 0.7082520 0.7333055 0.7875328 0.7918378 :EIG00041: 0.8368055 0.8414118 0.8414118 0.8468051 0.8468051 :EIG00046: 0.8589402 0.8603771 0.8603771 0.8656139 0.8710685 :EIG00051: 0.8710685 0.8795315 0.8890694 0.8890694 0.9160262 :EIG00056: 0.9212394 0.9362435 0.9501324 0.9739077 1.0172221 :EIG00061: 1.0205013 1.1076896 1.1109834 1.1189384 1.1189384 :EIG00066: 1.1220408 1.1220408 1.2209611 1.2923336 1.2923336 :EIG00071: 1.3073698 1.3889505 1.4472809 1.4472809 1.5085542 :EIG00076: 1.5170570 1.5268923 1.5496732 1.6907437 1.6907437 :EIG00081: 1.7252001 1.7363853 1.7363853 1.9088813 1.9419659 :EIG00086: 1.9419659 1.9659584 1.9946516 1.9946516 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.416253 0.453520 2.00000000 :BAN00029: 29 0.425814 0.482539 2.00000000 :BAN00030: 30 0.436586 0.482539 2.00000000 :BAN00031: 31 0.492220 0.574609 2.00000000 :BAN00032: 32 0.544203 0.609271 2.00000000 :BAN00033: 33 0.556988 0.649581 2.00000000 :BAN00034: 34 0.556988 0.655416 1.99897355 :BAN00035: 35 0.610673 0.674302 1.90607057 :BAN00036: 36 0.613837 0.674302 1.81359142 :BAN00037: 37 0.641710 0.745392 0.17285175 :BAN00038: 38 0.642977 0.752966 0.10851272 :BAN00039: 39 0.726016 0.787533 0.00000000 :BAN00040: 40 0.726016 0.815785 0.00000000 :BAN00041: 41 0.808792 0.836805 0.00000000 :BAN00042: 42 0.819863 0.843734 0.00000000 :BAN00043: 43 0.834675 0.854368 0.00000000 Energy to separate low and high energystates: 0.19281 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.65462 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.741443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3248 6.3397 6.0480 0.0232 2.0840 4.2558 0.0000 1.2743 1.3110 1.0373 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0862 -0.1611 6.0509 -3.1623 0.0719 -0.1124 0.0048 -0.1464 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2385 0.3385 0.2888 0.4275 5.9760 0.5533 0.0183 0.4404 :VZZ001: EFG INSIDE SPHERE 1 = 1.784173 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.902216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1112 1.6691 0.1088 0.0109 0.5643 1.1047 0.0000 0.0206 0.0263 0.0259 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0577 -0.1244 0.0099 -0.4675 0.0014 -1.5106 0.0004 -2.0740 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0536 0.3965 1.6590 0.4030 0.1075 0.5598 0.0104 0.5739 :VZZ002: EFG INSIDE SPHERE 2 = -1.094958 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.374540 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8580 4.4493 0.0488 0.0136 1.4664 2.9830 0.0000 0.0047 0.0141 0.0063 0.0238 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8520 -0.6841 0.1784 -0.5820 0.0311 -0.6579 0.0093 -0.6912 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0060 0.4022 4.2710 0.3718 0.0177 0.4006 0.0043 0.3901 :VZZ003: EFG INSIDE SPHERE 3 = 1.208502 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.512605 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8938 5.0164 0.4047 0.1907 1.6731 3.3433 0.0000 0.0519 0.0528 0.0989 0.2012 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8450 -1.7036 4.7335 -0.5187 0.0215 -0.5362 0.0066 -0.5678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0487 0.3423 0.2830 0.3882 0.3833 0.3753 0.1842 0.4436 :VZZ004: EFG INSIDE SPHERE 4 = -0.744915 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999999 :SUM : SUM OF EIGENVALUES = -38.583966237 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.117236984 Ry :2S 001: 2S -59.031741960 Ry :2PP001: 2P* -50.735470235 Ry :2P 001: 2P -49.817914073 Ry :3S 001: 3S -5.690067167 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 13.526 0.000 0.000 13.526 :1S 002: 1S -152.084809507 Ry :2S 002: 2S -11.707284552 Ry :2PP002: 2P* -8.113347368 Ry :2P 002: 2P -8.046007964 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.475217775 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 580.217 0.000 0.000 -580.217 :1S 004: 1S -2844.667050071 Ry :2S 004: 2S -451.654143743 Ry :2PP004: 2P* -425.867974183 Ry :2P 004: 2P -395.502808416 Ry :3S 004: 3S -95.662944765 Ry :3PP004: 3P* -84.796796407 Ry :3P 004: 3P -78.878499840 Ry :3DD004: 3D* -59.856164219 Ry :3D 004: 3D -58.590073219 Ry :4S 004: 4S -18.371463799 Ry :4PP004: 4P* -14.374612435 Ry :4P 004: 4P -13.116844547 Ry :4DD004: 4D* -6.568284834 Ry :4D 004: 4D -6.350159055 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.672056 0.000000 14883.156393 14888.828449 :RTO002: 2 12.280185 0.000000 2355.987466 2368.267651 :RTO003: 3 15.082250 0.000000 303.979669 319.061919 :RTO004: 4 322.293447 0.000000 350518.251107 350840.544554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.9383649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.7398734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9012885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.3745399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.5098168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6656014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8773372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.3947562 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4147399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1905384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0401474 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1177004 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0706033 :DIS : CHARGE DISTANCE ( 0.1905384 for atom 1 spin 1) 0.1047474 :BIG check (qbig,qrms,qtot) 0.635D-01 0.842D-01 0.105D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 26.94467 DISTAN 0.1086626 :CHARG: CLM CHARGE TOTAL 6.14450 DISTAN 0.0539444 :REDuction and DMIX in Broyd: 0.9110 0.1822 :INFO : Dynamic rescale 0.177D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8084 Expected 0.5404 Next 0.2905 All 0.7940 :INFO : Bounds 0.128D+00 0.200D+00 0.344D+00 0.128D+00 :DIRM : MEMORY 5/8 RESCALE 1.770 RED 0.808 PRED 0.540 NEXT 0.291 :INFO : DMIXM and Projections 0.128D+00 0.291D+00 :DIRP : |BROYD|= 0.529D+00 |PRATT|= 0.928D-01 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.805D+00 |PRATT|= 0.305D+00 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6143803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9620246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8833398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4194118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4280337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.155319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.339 0.000 0.000 -118.339 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 10.304 0.000 0.000 10.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.339 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 10.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 10.304000000 partial forces --------- :ITE007: 7. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.57260E+00 :EFG001: EFG = -2.62349 *10**21 V / m**2 V20 TOT/SRF= -2.27201 -0.05730 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31174 0.00000 0.00000 1.31174 0.00000 0.00000 0.00000 1.31174 0.00000 0.00000 1.31174 0.00000 0.00000 0.00000 -2.62349 0.00000 0.00000 -2.62349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.35325E+00 :EFG002: EFG = -0.78011 *10**21 V / m**2 V20 TOT/SRF= -0.67559 -0.02601 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39005 0.00000 0.00000 0.39005 0.00000 0.00000 0.00000 0.39005 0.00000 0.00000 0.39005 0.00000 0.00000 0.00000 -0.78011 0.00000 0.00000 -0.78011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63396E+00 :EFG003: EFG = 1.02122 *10**21 V / m**2 V20 TOT/SRF= 0.88440 -0.05096 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51061 0.00000 0.00000 -0.51061 0.00000 0.00000 0.00000 -0.51061 0.00000 0.00000 -0.51061 0.00000 0.00000 0.00000 1.02122 0.00000 0.00000 1.02122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.74499E-01 :EFG004: EFG = 0.21998 *10**21 V / m**2 V20 TOT/SRF= 0.19051 -0.00606 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10999 0.00000 0.00000 -0.10999 0.00000 0.00000 0.00000 -0.10999 0.00000 0.00000 -0.10999 0.00000 0.00000 0.00000 0.21998 0.00000 0.00000 0.21998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 49.809 0.000 0.000 49.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1218.666 0.000 0.000 1218.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4569181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4569181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2960010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2960010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6939981E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6939981E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4156516E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4156516E-02 :DEN : DENSITY INTEGRALS = -15950.754284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19733 -0.32621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.64489 0.19733 -0.84222 v5,v5c,v5x -1.14691 -0.32621 -0.82071 :VZERY:v0,v0c,v0x -0.76704 0.00000 -0.76704 v5,v5c,v5x -0.76704 0.00000 -0.76704 :VZERX:v0,v0c,v0x 0.35690 0.99862 -0.64172 v5,v5c,v5x 0.35690 0.99862 -0.64172 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2350 E(BOTTOM)= -3.290 E(TOP)= -3.180 LOCAL ORBITAL :E2_0001: E( 2)= 0.5700 E(BOTTOM)= 0.280 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.070 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7400 E(BOTTOM)= -1.250 E(TOP)= -0.230 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7200 E(BOTTOM)= -2.420 E(TOP)= -1.020 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3600 E(BOTTOM)= -1.380 E(TOP)= 0.660 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.280 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2387575 -3.2387575 -3.2335859 -3.2335859 -3.2087481 :EIG00006: -3.2075531 -1.7209714 -1.7034507 -0.7930946 -0.6848018 :EIG00011: -0.5328679 -0.5328679 -0.5042119 -0.4977922 -0.4977922 :EIG00016: -0.4009011 -0.1945459 -0.0927917 0.2622654 0.2890106 :EIG00021: 0.3083302 0.3083302 0.3337273 0.3788737 0.3843473 :EIG00026: 0.3843473 0.4402169 0.4402169 0.4436121 0.4436121 :EIG00031: 0.4717263 0.5840033 0.6250138 0.6322522 0.6552277 :EIG00036: 0.6552277 0.6814428 0.7348226 0.7921935 0.7963257 :EIG00041: 0.8359640 0.8359640 0.8499454 0.8603324 0.8603324 :EIG00046: 0.8724582 0.8726975 0.8726975 0.8781203 0.8842100 :EIG00051: 0.8842100 0.8908856 0.8987512 0.8987512 0.9179384 :EIG00056: 0.9222430 0.9280668 0.9594670 0.9802216 1.0235122 :EIG00061: 1.0280117 1.1052048 1.1139239 1.1221339 1.1221339 :EIG00066: 1.1237116 1.1237116 1.2229257 1.2938206 1.2938206 :EIG00071: 1.3078441 1.3910648 1.4507310 1.4507310 1.5061243 :EIG00076: 1.5199486 1.5274961 1.5563430 1.6901375 1.6901375 :EIG00081: 1.7244702 1.7395568 1.7395568 1.9108190 1.9449887 :EIG00086: 1.9449887 1.9674001 1.9969873 1.9969873 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.408053 0.447967 2.00000000 :BAN00029: 29 0.420324 0.480864 2.00000000 :BAN00030: 30 0.429664 0.480864 2.00000000 :BAN00031: 31 0.471726 0.554337 2.00000000 :BAN00032: 32 0.528202 0.593627 2.00000000 :BAN00033: 33 0.540059 0.625014 2.00000000 :BAN00034: 34 0.540059 0.643503 1.97468110 :BAN00035: 35 0.588889 0.655228 1.90442331 :BAN00036: 36 0.595973 0.655228 1.84071493 :BAN00037: 37 0.619444 0.739964 0.16346027 :BAN00038: 38 0.620603 0.747450 0.11672039 :BAN00039: 39 0.702563 0.792193 0.00000000 :BAN00040: 40 0.702563 0.819100 0.00000000 :BAN00041: 41 0.809078 0.847884 0.00000000 :BAN00042: 42 0.820002 0.854931 0.00000000 :BAN00043: 43 0.844187 0.866737 0.00000000 Energy to separate low and high energystates: 0.19230 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63805 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.954994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3259 6.3361 6.2651 0.0224 2.0821 4.2541 0.0000 1.3007 1.3382 1.0777 2.5483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0883 -0.1600 6.0526 -3.1898 0.0757 -0.1103 0.0049 -0.1452 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2376 0.3353 0.2835 0.4220 6.1893 0.5348 0.0177 0.4320 :VZZ001: EFG INSIDE SPHERE 1 = 1.259018 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.836676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1073 1.6142 0.1021 0.0108 0.5457 1.0684 0.0000 0.0187 0.0246 0.0248 0.0340 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0509 -0.1228 0.0109 -0.4330 0.0014 -1.5005 0.0004 -2.0532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0564 0.3975 1.6032 0.3989 0.1008 0.5385 0.0104 0.5552 :VZZ002: EFG INSIDE SPHERE 2 = -1.047301 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.408454 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8600 4.4826 0.0479 0.0136 1.4774 3.0051 0.0000 0.0044 0.0139 0.0062 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8543 -0.6895 0.1821 -0.5738 0.0312 -0.6507 0.0093 -0.6840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0056 0.3927 4.3004 0.3679 0.0167 0.3908 0.0041 0.3840 :VZZ003: EFG INSIDE SPHERE 3 = 1.221180 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.465333 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8923 5.0102 0.3861 0.1698 1.6710 3.3392 0.0000 0.0475 0.0496 0.0952 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8442 -1.6944 4.7256 -0.5111 0.0209 -0.5403 0.0063 -0.5712 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0481 0.3382 0.2846 0.3838 0.3651 0.3676 0.1633 0.4285 :VZZ004: EFG INSIDE SPHERE 4 = -0.548990 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.122297552 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.155127277 Ry :2S 001: 2S -59.072266484 Ry :2PP001: 2P* -50.775834973 Ry :2P 001: 2P -49.858286537 Ry :3S 001: 3S -5.719702341 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 143.673 0.000 0.000 -143.673 :1S 002: 1S -152.079936362 Ry :2S 002: 2S -11.704052794 Ry :2PP002: 2P* -8.109923957 Ry :2P 002: 2P -8.042586255 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524306695 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1107.376 0.000 0.000 -1107.376 :1S 004: 1S -2844.648738985 Ry :2S 004: 2S -451.634611189 Ry :2PP004: 2P* -425.848604210 Ry :2P 004: 2P -395.483369033 Ry :3S 004: 3S -95.642445406 Ry :3PP004: 3P* -84.776327701 Ry :3P 004: 3P -78.858024844 Ry :3DD004: 3D* -59.835742097 Ry :3D 004: 3D -58.569643045 Ry :4S 004: 4S -18.353294518 Ry :4PP004: 4P* -14.356677335 Ry :4P 004: 4P -13.099190960 Ry :4DD004: 4D* -6.551299144 Ry :4D 004: 4D -6.333274837 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.688392 0.000000 14883.396832 14889.085224 :RTO002: 2 12.223406 0.000000 2355.989663 2368.213069 :RTO003: 3 15.167640 0.000000 304.052753 319.220393 :RTO004: 4 321.539383 0.000000 350518.109649 350839.649031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6690608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9534471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8357497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4084535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4625248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98941 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6143803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9620246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8833398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4194118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4280337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0669993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0424796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0342163 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0330046 :DIS : CHARGE DISTANCE ( 0.0669993 for atom 1 spin 1) 0.0441749 :BIG check (qbig,qrms,qtot) 0.223D-01 0.327D-01 0.442D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.41517 DISTAN 0.0314310 :CHARG: CLM CHARGE TOTAL 6.14461 DISTAN 0.0199676 :REDuction and DMIX in Broyd: 1.0154 0.2000 :INFO : Dynamic rescale 0.185D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3322 Expected 0.2905 Next 0.3930 All 0.3629 :INFO : Bounds 0.257D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.849 RED 0.332 PRED 0.291 NEXT 0.393 :INFO : DMIXM and Projections 0.200D+00 0.393D+00 :DIRP : |BROYD|= 0.830D-01 |PRATT|= 0.436D-01 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.265D+00 |PRATT|= 0.173D+00 ANGLE= 11.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6319569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9608064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8725047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4143988 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4363116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.146988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 93.864 0.000 0.000 -93.864 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 111.290 0.000 0.000 111.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -93.864 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 111.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -93.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 111.290000000 partial forces --------- :ITE008: 8. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55403E+00 :EFG001: EFG = -1.64495 *10**21 V / m**2 V20 TOT/SRF= -1.42457 -0.07318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.82247 0.00000 0.00000 0.82247 0.00000 0.00000 0.00000 0.82247 0.00000 0.00000 0.82247 0.00000 0.00000 0.00000 -1.64495 0.00000 0.00000 -1.64495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.34173E+00 :EFG002: EFG = -0.97194 *10**21 V / m**2 V20 TOT/SRF= -0.84173 -0.03503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48597 0.00000 0.00000 0.48597 0.00000 0.00000 0.00000 0.48597 0.00000 0.00000 0.48597 0.00000 0.00000 0.00000 -0.97194 0.00000 0.00000 -0.97194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64578E+00 :EFG003: EFG = 1.08556 *10**21 V / m**2 V20 TOT/SRF= 0.94012 -0.05088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54278 0.00000 0.00000 -0.54278 0.00000 0.00000 0.00000 -0.54278 0.00000 0.00000 -0.54278 0.00000 0.00000 0.00000 1.08556 0.00000 0.00000 1.08556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.84991E-01 :EFG004: EFG = -0.03117 *10**21 V / m**2 V20 TOT/SRF= -0.02700 -0.00009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01559 0.00000 0.00000 0.01559 0.00000 0.00000 0.00000 0.01559 0.00000 0.00000 0.01559 0.00000 0.00000 0.00000 -0.03117 0.00000 0.00000 -0.03117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 269.407 0.000 0.000 269.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1040.602 0.000 0.000 1040.602 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4536802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4536802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2922960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2922960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6848205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6848205E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4133311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4133311E-02 :DEN : DENSITY INTEGRALS = -15951.309986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20606 -0.34458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63673 0.20606 -0.84278 v5,v5c,v5x -1.15987 -0.34458 -0.81529 :VZERY:v0,v0c,v0x -0.76688 0.00000 -0.76688 v5,v5c,v5x -0.76688 0.00000 -0.76688 :VZERX:v0,v0c,v0x 0.35648 0.99890 -0.64242 v5,v5c,v5x 0.35648 0.99890 -0.64242 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5650 E(BOTTOM)= 0.270 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7350 E(BOTTOM)= -1.240 E(TOP)= -0.230 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2429071 -3.2429071 -3.2376678 -3.2376678 -3.2147489 :EIG00006: -3.2135403 -1.7098656 -1.6923268 -0.7873998 -0.6808869 :EIG00011: -0.5218579 -0.5218579 -0.4948828 -0.4867013 -0.4867013 :EIG00016: -0.3943954 -0.2073512 -0.1038861 0.2648948 0.2947243 :EIG00021: 0.3134678 0.3134678 0.3274502 0.3725763 0.3781221 :EIG00026: 0.3781221 0.4317635 0.4317635 0.4407237 0.4407237 :EIG00031: 0.4622486 0.5781546 0.6182226 0.6282157 0.6476660 :EIG00036: 0.6476660 0.6756642 0.7347366 0.7961566 0.8027295 :EIG00041: 0.8325572 0.8325572 0.8618036 0.8717421 0.8717421 :EIG00046: 0.8824816 0.8824816 0.8832085 0.8873336 0.8945336 :EIG00051: 0.8945336 0.9005009 0.9085425 0.9085425 0.9160602 :EIG00056: 0.9166575 0.9378416 0.9673051 0.9867518 1.0274509 :EIG00061: 1.0382801 1.1011018 1.1161629 1.1231694 1.1231694 :EIG00066: 1.1242589 1.1242589 1.2236038 1.2939639 1.2939639 :EIG00071: 1.3084781 1.3894454 1.4495734 1.4495734 1.4984662 :EIG00076: 1.5110171 1.5230979 1.5617756 1.6877545 1.6877545 :EIG00081: 1.7154939 1.7423703 1.7423703 1.9113045 1.9444795 :EIG00086: 1.9444795 1.9655368 1.9943883 1.9943883 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400298 0.445822 2.00000000 :BAN00029: 29 0.410388 0.473350 2.00000000 :BAN00030: 30 0.424228 0.473350 2.00000000 :BAN00031: 31 0.462249 0.546058 2.00000000 :BAN00032: 32 0.520383 0.587158 2.00000000 :BAN00033: 33 0.532979 0.618223 2.00000000 :BAN00034: 34 0.532979 0.639528 1.97266302 :BAN00035: 35 0.583469 0.647666 1.91880301 :BAN00036: 36 0.589201 0.647666 1.82668769 :BAN00037: 37 0.611817 0.738059 0.16226849 :BAN00038: 38 0.612984 0.745631 0.11957778 :BAN00039: 39 0.695938 0.796157 0.00000000 :BAN00040: 40 0.695938 0.821650 0.00000000 :BAN00041: 41 0.807752 0.859309 0.00000000 :BAN00042: 42 0.822261 0.864054 0.00000000 :BAN00043: 43 0.852688 0.871275 0.00000000 Energy to separate low and high energystates: 0.18792 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63267 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.967401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3281 6.3413 6.2693 0.0231 2.0826 4.2585 0.0000 1.3002 1.3288 1.0653 2.5750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0900 -0.1735 6.0542 -3.1937 0.0774 -0.1227 0.0049 -0.1577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2381 0.3247 0.2872 0.4119 6.1918 0.5271 0.0181 0.4232 :VZZ001: EFG INSIDE SPHERE 1 = 0.147330 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.856276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1117 1.6265 0.1046 0.0111 0.5492 1.0774 0.0000 0.0184 0.0251 0.0254 0.0355 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0504 -0.1357 0.0132 -0.3940 0.0014 -1.4853 0.0004 -2.0389 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.3923 1.6134 0.3897 0.1033 0.5269 0.0107 0.5481 :VZZ002: EFG INSIDE SPHERE 2 = -0.987202 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.424242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8609 4.4981 0.0472 0.0132 1.4823 3.0158 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8555 -0.6855 0.1830 -0.5638 0.0311 -0.6402 0.0093 -0.6738 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3879 4.3151 0.3729 0.0160 0.3903 0.0040 0.3849 :VZZ003: EFG INSIDE SPHERE 3 = 1.249583 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441159 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8915 5.0054 0.3765 0.1610 1.6691 3.3362 0.0000 0.0455 0.0475 0.0934 0.1903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8437 -1.6834 4.7198 -0.5007 0.0207 -0.5411 0.0063 -0.5696 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3404 0.2856 0.3858 0.3558 0.3691 0.1547 0.4274 :VZZ004: EFG INSIDE SPHERE 4 = -0.209236 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.185942048 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.141685902 Ry :2S 001: 2S -59.062347326 Ry :2PP001: 2P* -50.765242011 Ry :2P 001: 2P -49.847756531 Ry :3S 001: 3S -5.723649705 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 306.296 0.000 0.000 -306.296 :1S 002: 1S -152.098745637 Ry :2S 002: 2S -11.721778613 Ry :2PP002: 2P* -8.127716461 Ry :2P 002: 2P -8.060372153 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.532583257 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 941.085 0.000 0.000 -941.085 :1S 004: 1S -2844.642967628 Ry :2S 004: 2S -451.627946567 Ry :2PP004: 2P* -425.842119891 Ry :2P 004: 2P -395.476819009 Ry :3S 004: 3S -95.634072414 Ry :3PP004: 3P* -84.768041742 Ry :3P 004: 3P -78.849643725 Ry :3DD004: 3D* -59.827607452 Ry :3D 004: 3D -58.561476008 Ry :4S 004: 4S -18.342747184 Ry :4PP004: 4P* -14.346068449 Ry :4P 004: 4P -13.088483898 Ry :4DD004: 4D* -6.540445670 Ry :4D 004: 4D -6.322393044 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735275 0.000000 14883.107904 14888.843178 :RTO002: 2 12.290758 0.000000 2356.004288 2368.295045 :RTO003: 3 15.212064 0.000000 304.061672 319.273736 :RTO004: 4 321.283310 0.000000 350518.432046 350839.715355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6218151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9658414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8553526 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4242424 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4383509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98939 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6319569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9608064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8725047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4143988 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4363116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0196806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0156338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0088645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0107661 :DIS : CHARGE DISTANCE ( 0.0196806 for atom 1 spin 1) 0.0137363 :BIG check (qbig,qrms,qtot) 0.656D-02 0.102D-01 0.137D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.60245 DISTAN 0.0159772 :CHARG: CLM CHARGE TOTAL 6.14446 DISTAN 0.0066422 :REDuction and DMIX in Broyd: 1.0729 0.2000 :INFO : Dynamic rescale 0.188D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4296 Expected 0.3930 Next 0.4422 All 0.3469 :INFO : Bounds 0.400D+00 0.200D+00 0.226D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 1.881 RED 0.430 PRED 0.393 NEXT 0.442 :INFO : DMIXM and Projections 0.200D+00 0.442D+00 :DIRP : |BROYD|= 0.703D-01 |PRATT|= 0.226D-01 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.119D+00 |PRATT|= 0.601D-01 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6293228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9616876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8672319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190682 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4373510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.142235 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 36.889 0.000 0.000 -36.889 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 99.517 0.000 0.000 99.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -36.889 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 99.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -36.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 99.517000000 partial forces --------- :ITE009: 9. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55040E+00 :EFG001: EFG = -1.08967 *10**21 V / m**2 V20 TOT/SRF= -0.94368 -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 0.54484 0.00000 0.00000 0.54484 0.00000 0.00000 0.00000 0.54484 0.00000 0.00000 0.54484 0.00000 0.00000 0.00000 -1.08967 0.00000 0.00000 -1.08967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -1.04526 *10**21 V / m**2 V20 TOT/SRF= -0.90522 -0.03767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.52263 0.00000 0.00000 0.52263 0.00000 0.00000 0.00000 0.52263 0.00000 0.00000 0.52263 0.00000 0.00000 0.00000 -1.04526 0.00000 0.00000 -1.04526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64950E+00 :EFG003: EFG = 1.13377 *10**21 V / m**2 V20 TOT/SRF= 0.98188 -0.05132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56689 0.00000 0.00000 -0.56689 0.00000 0.00000 0.00000 -0.56689 0.00000 0.00000 -0.56689 0.00000 0.00000 0.00000 1.13377 0.00000 0.00000 1.13377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87323E-01 :EFG004: EFG = -0.11724 *10**21 V / m**2 V20 TOT/SRF= -0.10153 0.00103 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05862 0.00000 0.00000 0.05862 0.00000 0.00000 0.00000 0.05862 0.00000 0.00000 0.05862 0.00000 0.00000 0.00000 -0.11724 0.00000 0.00000 -0.11724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 317.206 0.000 0.000 317.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1025.613 0.000 0.000 1025.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4491748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4491748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2889753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2889753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6787084E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6787084E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4134306E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4134306E-02 :DEN : DENSITY INTEGRALS = -15951.282833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20931 -0.34629 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63362 0.20931 -0.84293 v5,v5c,v5x -1.16003 -0.34629 -0.81373 :VZERY:v0,v0c,v0x -0.76644 0.00000 -0.76644 v5,v5c,v5x -0.76644 0.00000 -0.76644 :VZERX:v0,v0c,v0x 0.35629 0.99898 -0.64269 v5,v5c,v5x 0.35629 0.99898 -0.64269 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5650 E(BOTTOM)= 0.270 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2408490 -3.2408490 -3.2355839 -3.2355839 -3.2141018 :EIG00006: -3.2128880 -1.7081046 -1.6906445 -0.7838800 -0.6765566 :EIG00011: -0.5198221 -0.5198221 -0.4933264 -0.4848030 -0.4848030 :EIG00016: -0.3925337 -0.2104735 -0.1069788 0.2670814 0.2984429 :EIG00021: 0.3167505 0.3167505 0.3260138 0.3724521 0.3773911 :EIG00026: 0.3773911 0.4292733 0.4292733 0.4436066 0.4436066 :EIG00031: 0.4622808 0.5779468 0.6193439 0.6282931 0.6476291 :EIG00036: 0.6476291 0.6772146 0.7349888 0.7970909 0.8034486 :EIG00041: 0.8322417 0.8322417 0.8631216 0.8727546 0.8727546 :EIG00046: 0.8832928 0.8832928 0.8840490 0.8879762 0.8953143 :EIG00051: 0.8953143 0.9015464 0.9093625 0.9093625 0.9160407 :EIG00056: 0.9164332 0.9397849 0.9679724 0.9880656 1.0277771 :EIG00061: 1.0401233 1.1006557 1.1171462 1.1230174 1.1230174 :EIG00066: 1.1247180 1.1247180 1.2243441 1.2942386 1.2942386 :EIG00071: 1.3091803 1.3892030 1.4491462 1.4491462 1.4969347 :EIG00076: 1.5085194 1.5219680 1.5629867 1.6876703 1.6876703 :EIG00081: 1.7137813 1.7437162 1.7437162 1.9114559 1.9445448 :EIG00086: 1.9445448 1.9653487 1.9938359 1.9938359 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400556 0.447658 2.00000000 :BAN00029: 29 0.410556 0.472217 2.00000000 :BAN00030: 30 0.425829 0.472217 2.00000000 :BAN00031: 31 0.462281 0.546204 2.00000000 :BAN00032: 32 0.520128 0.586992 2.00000000 :BAN00033: 33 0.532878 0.619344 2.00000000 :BAN00034: 34 0.532878 0.639632 1.97371065 :BAN00035: 35 0.583597 0.647629 1.91854921 :BAN00036: 36 0.589477 0.647629 1.82688109 :BAN00037: 37 0.612028 0.738217 0.16180932 :BAN00038: 38 0.613201 0.745841 0.11904973 :BAN00039: 39 0.696715 0.797091 0.00000000 :BAN00040: 40 0.696715 0.821569 0.00000000 :BAN00041: 41 0.808713 0.860526 0.00000000 :BAN00042: 42 0.823009 0.864982 0.00000000 :BAN00043: 43 0.853598 0.871980 0.00000000 Energy to separate low and high energystates: 0.18632 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63281 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.950414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3428 6.2500 0.0233 2.0831 4.2596 0.0000 1.3004 1.3221 1.0567 2.5708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1771 6.0543 -3.1920 0.0773 -0.1261 0.0049 -0.1609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2385 0.3226 0.2884 0.4099 6.1728 0.5271 0.0183 0.4218 :VZZ001: EFG INSIDE SPHERE 1 = -0.298229 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.868863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6362 0.1057 0.0112 0.5525 1.0836 0.0000 0.0187 0.0255 0.0257 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: 1.0512 -0.1391 0.0137 -0.3897 0.0014 -1.4834 0.0004 -2.0387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3913 1.6225 0.3878 0.1045 0.5263 0.0107 0.5484 :VZZ002: EFG INSIDE SPHERE 2 = -1.004987 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4923 0.0471 0.0132 1.4803 3.0120 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6812 0.1821 -0.5623 0.0311 -0.6385 0.0093 -0.6719 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3881 4.3102 0.3766 0.0160 0.3922 0.0040 0.3873 :VZZ003: EFG INSIDE SPHERE 3 = 1.259735 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.442570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8917 5.0051 0.3772 0.1617 1.6691 3.3362 0.0000 0.0455 0.0473 0.0938 0.1906 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8437 -1.6817 4.7206 -0.4989 0.0207 -0.5388 0.0063 -0.5666 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3431 0.2846 0.3882 0.3565 0.3717 0.1555 0.4300 :VZZ004: EFG INSIDE SPHERE 4 = -0.129350 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.111978480 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.133936631 Ry :2S 001: 2S -59.055577803 Ry :2PP001: 2P* -50.758263072 Ry :2P 001: 2P -49.840797084 Ry :3S 001: 3S -5.721756826 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 342.165 0.000 0.000 -342.165 :1S 002: 1S -152.105064858 Ry :2S 002: 2S -11.727945136 Ry :2PP002: 2P* -8.133879574 Ry :2P 002: 2P -8.066533304 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.527127374 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 914.758 0.000 0.000 -914.758 :1S 004: 1S -2844.646906449 Ry :2S 004: 2S -451.631240952 Ry :2PP004: 2P* -425.845538653 Ry :2P 004: 2P -395.480191842 Ry :3S 004: 3S -95.636167293 Ry :3PP004: 3P* -84.770198975 Ry :3P 004: 3P -78.851729998 Ry :3DD004: 3D* -59.829870778 Ry :3D 004: 3D -58.563715797 Ry :4S 004: 4S -18.342998264 Ry :4PP004: 4P* -14.346248565 Ry :4P 004: 4P -13.088561769 Ry :4DD004: 4D* -6.540332554 Ry :4D 004: 4D -6.322246982 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.745221 0.000000 14883.008803 14888.754025 :RTO002: 2 12.317103 0.000000 2356.008876 2368.325979 :RTO003: 3 15.204672 0.000000 304.058334 319.263006 :RTO004: 4 321.338138 0.000000 350518.698808 350840.036947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6402333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9488495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8679408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4180212 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4397662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98939 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6293228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9616876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8672319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190682 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4373510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0104076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0052136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0067084 :DIS : CHARGE DISTANCE ( 0.0104076 for atom 1 spin 1) 0.0060290 :BIG check (qbig,qrms,qtot) 0.347D-02 0.479D-02 0.603D-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 28.77105 DISTAN 0.0063768 :CHARG: CLM CHARGE TOTAL 6.14450 DISTAN 0.0031893 :REDuction and DMIX in Broyd: 1.0880 0.2000 :INFO : Dynamic rescale 0.192D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.4415 Expected 0.4422 Next 0.3425 All 0.4692 :INFO : Bounds 0.400D+00 0.200D+00 0.292D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.921 RED 0.442 PRED 0.442 NEXT 0.342 :INFO : DMIXM and Projections 0.200D+00 0.342D+00 :DIRP : |BROYD|= 0.269D-01 |PRATT|= 0.920D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.544D-01 |PRATT|= 0.283D-01 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6350704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9596472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8662645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4376470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141905 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 24.959 0.000 0.000 -24.959 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 110.855 0.000 0.000 110.855 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -24.959 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 110.855 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -24.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 110.855000000 partial forces --------- :ITE010: 10. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55102E+00 :EFG001: EFG = -0.70944 *10**21 V / m**2 V20 TOT/SRF= -0.61439 -0.07329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.35472 0.00000 0.00000 0.35472 0.00000 0.00000 0.00000 0.35472 0.00000 0.00000 0.35472 0.00000 0.00000 0.00000 -0.70944 0.00000 0.00000 -0.70944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33929E+00 :EFG002: EFG = -1.07671 *10**21 V / m**2 V20 TOT/SRF= -0.93246 -0.03932 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53836 0.00000 0.00000 0.53836 0.00000 0.00000 0.00000 0.53836 0.00000 0.00000 0.53836 0.00000 0.00000 0.00000 -1.07671 0.00000 0.00000 -1.07671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64804E+00 :EFG003: EFG = 1.16322 *10**21 V / m**2 V20 TOT/SRF= 1.00738 -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 -0.58161 0.00000 0.00000 -0.58161 0.00000 0.00000 0.00000 -0.58161 0.00000 0.00000 -0.58161 0.00000 0.00000 0.00000 1.16322 0.00000 0.00000 1.16322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87208E-01 :EFG004: EFG = -0.13409 *10**21 V / m**2 V20 TOT/SRF= -0.11612 0.00043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06704 0.00000 0.00000 0.06704 0.00000 0.00000 0.00000 0.06704 0.00000 0.00000 0.06704 0.00000 0.00000 0.00000 -0.13409 0.00000 0.00000 -0.13409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 315.823 0.000 0.000 315.823 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1062.724 0.000 0.000 1062.724 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2859931E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2859931E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6759019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6759019E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4135932E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4135932E-02 :DEN : DENSITY INTEGRALS = -15950.886224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20711 -0.34484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63562 0.20711 -0.84272 v5,v5c,v5x -1.15850 -0.34484 -0.81366 :VZERY:v0,v0c,v0x -0.76632 0.00000 -0.76632 v5,v5c,v5x -0.76632 0.00000 -0.76632 :VZERX:v0,v0c,v0x 0.35625 0.99920 -0.64295 v5,v5c,v5x 0.35625 0.99920 -0.64295 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5650 E(BOTTOM)= 0.270 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7350 E(BOTTOM)= -1.240 E(TOP)= -0.230 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2411191 -3.2411191 -3.2358588 -3.2358588 -3.2156847 :EIG00006: -3.2144735 -1.7090646 -1.6915593 -0.7850923 -0.6781224 :EIG00011: -0.5207338 -0.5207338 -0.4939674 -0.4856375 -0.4856375 :EIG00016: -0.3933682 -0.2100651 -0.1065112 0.2664222 0.2972282 :EIG00021: 0.3154892 0.3154892 0.3263177 0.3724707 0.3771302 :EIG00026: 0.3771302 0.4294710 0.4294710 0.4422901 0.4422901 :EIG00031: 0.4625004 0.5773509 0.6194152 0.6277454 0.6471319 :EIG00036: 0.6471319 0.6772310 0.7350483 0.7965789 0.8028276 :EIG00041: 0.8318852 0.8318852 0.8612229 0.8710002 0.8710002 :EIG00046: 0.8818759 0.8818759 0.8825503 0.8866510 0.8936991 :EIG00051: 0.8936991 0.9000903 0.9075585 0.9075585 0.9161269 :EIG00056: 0.9165647 0.9392946 0.9663524 0.9874900 1.0266915 :EIG00061: 1.0393525 1.1003999 1.1169868 1.1229315 1.1229315 :EIG00066: 1.1242695 1.1242695 1.2240879 1.2940037 1.2940037 :EIG00071: 1.3086922 1.3894178 1.4491430 1.4491430 1.4971684 :EIG00076: 1.5088868 1.5222454 1.5628760 1.6876846 1.6876846 :EIG00081: 1.7142044 1.7433371 1.7433371 1.9115069 1.9444328 :EIG00086: 1.9444328 1.9653183 1.9939817 1.9939817 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400126 0.447214 2.00000000 :BAN00029: 29 0.410399 0.472344 2.00000000 :BAN00030: 30 0.424936 0.472344 2.00000000 :BAN00031: 31 0.462500 0.546091 2.00000000 :BAN00032: 32 0.519895 0.586281 2.00000000 :BAN00033: 33 0.532442 0.619415 2.00000000 :BAN00034: 34 0.532442 0.639131 1.97387812 :BAN00035: 35 0.583162 0.647132 1.91881314 :BAN00036: 36 0.589193 0.647132 1.82956149 :BAN00037: 37 0.611328 0.738007 0.15943224 :BAN00038: 38 0.612491 0.745776 0.11831501 :BAN00039: 39 0.696385 0.796579 0.00000000 :BAN00040: 40 0.696385 0.821056 0.00000000 :BAN00041: 41 0.808157 0.858755 0.00000000 :BAN00042: 42 0.822150 0.863748 0.00000000 :BAN00043: 43 0.852435 0.870861 0.00000000 Energy to separate low and high energystates: 0.18652 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63236 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.957656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3423 6.2578 0.0233 2.0830 4.2594 0.0000 1.3054 1.3201 1.0549 2.5772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1766 6.0543 -3.1927 0.0774 -0.1255 0.0049 -0.1603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2385 0.3230 0.2881 0.4102 6.1803 0.5268 0.0183 0.4218 :VZZ001: EFG INSIDE SPHERE 1 = -0.695705 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1054 0.0112 0.5518 1.0824 0.0000 0.0187 0.0253 0.0257 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0512 -0.1386 0.0137 -0.3899 0.0014 -1.4836 0.0004 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3917 1.6207 0.3880 0.1041 0.5260 0.0107 0.5481 :VZZ002: EFG INSIDE SPHERE 2 = -0.996035 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419688 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4940 0.0471 0.0132 1.4810 3.0128 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8553 -0.6828 0.1825 -0.5631 0.0311 -0.6394 0.0093 -0.6729 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3877 4.3114 0.3752 0.0160 0.3912 0.0040 0.3862 :VZZ003: EFG INSIDE SPHERE 3 = 1.245653 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.442822 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8917 5.0060 0.3763 0.1620 1.6693 3.3367 0.0000 0.0455 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6826 4.7211 -0.4997 0.0206 -0.5407 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3420 0.2849 0.3871 0.3558 0.3706 0.1558 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.077771 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -39.154482936 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.136472535 Ry :2S 001: 2S -59.057244568 Ry :2PP001: 2P* -50.760042338 Ry :2P 001: 2P -49.842566050 Ry :3S 001: 3S -5.722518899 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 339.392 0.000 0.000 -339.392 :1S 002: 1S -152.103496241 Ry :2S 002: 2S -11.727238310 Ry :2PP002: 2P* -8.133090433 Ry :2P 002: 2P -8.065747460 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.526649779 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 928.725 0.000 0.000 -928.725 :1S 004: 1S -2844.651699987 Ry :2S 004: 2S -451.635795872 Ry :2PP004: 2P* -425.850137020 Ry :2P 004: 2P -395.484773854 Ry :3S 004: 3S -95.640227654 Ry :3PP004: 3P* -84.774287591 Ry :3P 004: 3P -78.855782099 Ry :3DD004: 3D* -59.834006359 Ry :3D 004: 3D -58.567840221 Ry :4S 004: 4S -18.345813433 Ry :4PP004: 4P* -14.349001908 Ry :4P 004: 4P -13.091231774 Ry :4DD004: 4D* -6.542832391 Ry :4D 004: 4D -6.324718950 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.745556 0.000000 14883.036254 14888.781810 :RTO002: 2 12.315845 0.000000 2356.001878 2368.317723 :RTO003: 3 15.204456 0.000000 304.051104 319.255560 :RTO004: 4 321.384545 0.000000 350518.857409 350840.241954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6265490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9560924 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8656224 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4196886 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4400210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6350704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9596472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8662645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4376470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008371 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0020839 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0024698 :DIS : CHARGE DISTANCE ( 0.0026555 for atom 1 spin 1) 0.0020116 :BIG check (qbig,qrms,qtot) 0.885D-03 0.151D-02 0.201D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79795 DISTAN 0.0028112 :CHARG: CLM CHARGE TOTAL 6.14445 DISTAN 0.0009396 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.188D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3749 Expected 0.3425 Next 0.6106 All 0.3127 :INFO : Bounds 0.400D+00 0.200D+00 0.164D+00 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 1.882 RED 0.375 PRED 0.342 NEXT 0.611 :INFO : DMIXM and Projections 0.164D+00 0.611D+00 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.325D-02 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.181D-01 |PRATT|= 0.723D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9591453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4194134 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4382357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.569 0.000 0.000 -23.569 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 133.999 0.000 0.000 133.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.569 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 133.999 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 133.999000000 partial forces --------- :ITE011: 11. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55061E+00 :EFG001: EFG = -0.68949 *10**21 V / m**2 V20 TOT/SRF= -0.59711 -0.07312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34474 0.00000 0.00000 0.34474 0.00000 0.00000 0.00000 0.34474 0.00000 0.00000 0.34474 0.00000 0.00000 0.00000 -0.68949 0.00000 0.00000 -0.68949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33891E+00 :EFG002: EFG = -1.08287 *10**21 V / m**2 V20 TOT/SRF= -0.93780 -0.03993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.54144 0.00000 0.00000 0.54144 0.00000 0.00000 0.00000 0.54144 0.00000 0.00000 0.54144 0.00000 0.00000 0.00000 -1.08287 0.00000 0.00000 -1.08287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64851E+00 :EFG003: EFG = 1.17043 *10**21 V / m**2 V20 TOT/SRF= 1.01362 -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 -0.58521 0.00000 0.00000 -0.58521 0.00000 0.00000 0.00000 -0.58521 0.00000 0.00000 -0.58521 0.00000 0.00000 0.00000 1.17043 0.00000 0.00000 1.17043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87589E-01 :EFG004: EFG = -0.12149 *10**21 V / m**2 V20 TOT/SRF= -0.10522 0.00040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06075 0.00000 0.00000 0.06075 0.00000 0.00000 0.00000 0.06075 0.00000 0.00000 0.06075 0.00000 0.00000 0.00000 -0.12149 0.00000 0.00000 -0.12149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 315.595 0.000 0.000 315.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 1024.194 0.000 0.000 1024.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2848048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6745702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6745702E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4134902E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4134902E-02 :DEN : DENSITY INTEGRALS = -15950.905117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20757 -0.34504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63511 0.20757 -0.84268 v5,v5c,v5x -1.15862 -0.34504 -0.81359 :VZERY:v0,v0c,v0x -0.76623 0.00000 -0.76623 v5,v5c,v5x -0.76623 0.00000 -0.76623 :VZERX:v0,v0c,v0x 0.35618 0.99920 -0.64301 v5,v5c,v5x 0.35618 0.99920 -0.64301 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2416316 -3.2416316 -3.2363718 -3.2363718 -3.2162518 :EIG00006: -3.2150408 -1.7086885 -1.6911937 -0.7845511 -0.6774570 :EIG00011: -0.5203680 -0.5203680 -0.4936221 -0.4852888 -0.4852888 :EIG00016: -0.3929695 -0.2103887 -0.1068986 0.2667276 0.2977835 :EIG00021: 0.3159911 0.3159911 0.3260314 0.3723621 0.3768790 :EIG00026: 0.3768790 0.4290993 0.4290993 0.4427021 0.4427021 :EIG00031: 0.4620297 0.5769291 0.6189324 0.6273704 0.6466743 :EIG00036: 0.6466743 0.6767433 0.7350796 0.7966188 0.8030208 :EIG00041: 0.8315753 0.8315753 0.8616205 0.8713442 0.8713442 :EIG00046: 0.8821962 0.8821962 0.8828718 0.8869354 0.8940337 :EIG00051: 0.8940337 0.9004093 0.9078637 0.9078637 0.9158709 :EIG00056: 0.9166041 0.9395810 0.9666036 0.9877306 1.0268542 :EIG00061: 1.0396596 1.1003094 1.1171265 1.1229588 1.1229588 :EIG00066: 1.1244431 1.1244431 1.2242485 1.2940775 1.2940775 :EIG00071: 1.3088140 1.3894718 1.4491249 1.4491249 1.4969772 :EIG00076: 1.5085896 1.5221039 1.5631080 1.6877366 1.6877366 :EIG00081: 1.7140942 1.7435901 1.7435901 1.9115273 1.9444980 :EIG00086: 1.9444980 1.9653742 1.9940179 1.9940179 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400164 0.447009 2.00000000 :BAN00029: 29 0.410316 0.472230 2.00000000 :BAN00030: 30 0.425186 0.472230 2.00000000 :BAN00031: 31 0.462030 0.545627 2.00000000 :BAN00032: 32 0.519467 0.585838 2.00000000 :BAN00033: 33 0.532002 0.618932 2.00000000 :BAN00034: 34 0.532002 0.638800 1.97379671 :BAN00035: 35 0.582806 0.646674 1.91932296 :BAN00036: 36 0.588747 0.646674 1.82942662 :BAN00037: 37 0.610812 0.737783 0.15910151 :BAN00038: 38 0.611973 0.745682 0.11835221 :BAN00039: 39 0.695900 0.796619 0.00000000 :BAN00040: 40 0.695900 0.820831 0.00000000 :BAN00041: 41 0.808250 0.859134 0.00000000 :BAN00042: 42 0.822267 0.864034 0.00000000 :BAN00043: 43 0.852685 0.870933 0.00000000 Energy to separate low and high energystates: 0.18627 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63196 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3424 6.2597 0.0233 2.0830 4.2594 0.0000 1.3060 1.3207 1.0551 2.5778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0543 -3.1932 0.0775 -0.1259 0.0049 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2386 0.3226 0.2881 0.4099 6.1822 0.5264 0.0183 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.706312 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6344 0.1054 0.0112 0.5519 1.0825 0.0000 0.0187 0.0253 0.0257 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0137 -0.3899 0.0014 -1.4828 0.0004 -2.0364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0622 0.3917 1.6208 0.3877 0.1041 0.5255 0.0107 0.5477 :VZZ002: EFG INSIDE SPHERE 2 = -0.997116 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418483 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4928 0.0471 0.0132 1.4806 3.0121 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6821 0.1824 -0.5628 0.0311 -0.6390 0.0093 -0.6725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3876 4.3103 0.3758 0.0160 0.3913 0.0040 0.3864 :VZZ003: EFG INSIDE SPHERE 3 = 1.249149 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.442517 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8917 5.0056 0.3764 0.1619 1.6691 3.3365 0.0000 0.0453 0.0472 0.0937 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6823 4.7210 -0.4993 0.0206 -0.5402 0.0063 -0.5674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3423 0.2848 0.3875 0.3559 0.3709 0.1555 0.4289 :VZZ004: EFG INSIDE SPHERE 4 = -0.070469 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.156950051 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137328485 Ry :2S 001: 2S -59.057858807 Ry :2PP001: 2P* -50.760684853 Ry :2P 001: 2P -49.843205999 Ry :3S 001: 3S -5.723050630 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 338.171 0.000 0.000 -338.171 :1S 002: 1S -152.103815874 Ry :2S 002: 2S -11.727734541 Ry :2PP002: 2P* -8.133567522 Ry :2P 002: 2P -8.066225228 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524974531 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 889.114 0.000 0.000 -889.114 :1S 004: 1S -2844.651053597 Ry :2S 004: 2S -451.635225678 Ry :2PP004: 2P* -425.849546251 Ry :2P 004: 2P -395.484189942 Ry :3S 004: 3S -95.639824801 Ry :3PP004: 3P* -84.773877076 Ry :3P 004: 3P -78.855378233 Ry :3DD004: 3D* -59.833581676 Ry :3D 004: 3D -58.567418207 Ry :4S 004: 4S -18.345471201 Ry :4PP004: 4P* -14.348658156 Ry :4P 004: 4P -13.090887625 Ry :4DD004: 4D* -6.542483455 Ry :4D 004: 4D -6.324369668 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.746588 0.000000 14883.040503 14888.787090 :RTO002: 2 12.318299 0.000000 2356.000524 2368.318823 :RTO003: 3 15.202318 0.000000 304.048495 319.250813 :RTO004: 4 321.381254 0.000000 350518.841305 350840.222559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6249643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9581648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8658534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184828 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4397157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6349743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9591453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4194134 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4382357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0015097 :DIS : CHARGE DISTANCE ( 0.0017166 for atom 3 spin 1) 0.0010766 :BIG check (qbig,qrms,qtot) 0.572D-03 0.871D-03 0.108D-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 28.81236 DISTAN 0.0015292 :CHARG: CLM CHARGE TOTAL 6.14447 DISTAN 0.0005289 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.186D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.5535 Expected 0.6106 Next 0.4079 All 0.5592 :INFO : Bounds 0.293D+00 0.200D+00 0.245D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.862 RED 0.554 PRED 0.611 NEXT 0.408 :INFO : DMIXM and Projections 0.200D+00 0.408D+00 :DIRP : |BROYD|= 0.853D-02 |PRATT|= 0.214D-02 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.173D-01 |PRATT|= 0.492D-02 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6355582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9587440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8655696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188704 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.576 0.000 0.000 -22.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.080 0.000 0.000 135.080 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.080000000 partial forces --------- :ITE012: 12. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55048E+00 :EFG001: EFG = -0.73151 *10**21 V / m**2 V20 TOT/SRF= -0.63351 -0.07290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.36576 0.00000 0.00000 0.36576 0.00000 0.00000 0.00000 0.36576 0.00000 0.00000 0.36576 0.00000 0.00000 0.00000 -0.73151 0.00000 0.00000 -0.73151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33876E+00 :EFG002: EFG = -1.08088 *10**21 V / m**2 V20 TOT/SRF= -0.93607 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.54044 0.00000 0.00000 0.54044 0.00000 0.00000 0.00000 0.54044 0.00000 0.00000 0.54044 0.00000 0.00000 0.00000 -1.08088 0.00000 0.00000 -1.08088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64854E+00 :EFG003: EFG = 1.17324 *10**21 V / m**2 V20 TOT/SRF= 1.01606 -0.05382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58662 0.00000 0.00000 -0.58662 0.00000 0.00000 0.00000 -0.58662 0.00000 0.00000 -0.58662 0.00000 0.00000 0.00000 1.17324 0.00000 0.00000 1.17324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87827E-01 :EFG004: EFG = -0.09408 *10**21 V / m**2 V20 TOT/SRF= -0.08148 0.00028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04704 0.00000 0.00000 0.04704 0.00000 0.00000 0.00000 0.04704 0.00000 0.00000 0.04704 0.00000 0.00000 0.00000 -0.09408 0.00000 0.00000 -0.09408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 311.803 0.000 0.000 311.803 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 981.371 0.000 0.000 981.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6736290E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6736290E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132507E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132507E-02 :DEN : DENSITY INTEGRALS = -15950.982112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20749 -0.34504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63514 0.20749 -0.84263 v5,v5c,v5x -1.15861 -0.34504 -0.81357 :VZERY:v0,v0c,v0x -0.76619 0.00000 -0.76619 v5,v5c,v5x -0.76619 0.00000 -0.76619 :VZERX:v0,v0c,v0x 0.35611 0.99918 -0.64307 v5,v5c,v5x 0.35611 0.99918 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417628 -3.2417628 -3.2365031 -3.2365031 -3.2162777 :EIG00006: -3.2150666 -1.7083641 -1.6908597 -0.7846697 -0.6777194 :EIG00011: -0.5201201 -0.5201201 -0.4933292 -0.4850219 -0.4850219 :EIG00016: -0.3928134 -0.2104549 -0.1070057 0.2666313 0.2976268 :EIG00021: 0.3158576 0.3158576 0.3259548 0.3722732 0.3767603 :EIG00026: 0.3767603 0.4289838 0.4289838 0.4425141 0.4425141 :EIG00031: 0.4618958 0.5768625 0.6187981 0.6273082 0.6466024 :EIG00036: 0.6466024 0.6766024 0.7350582 0.7967661 0.8032396 :EIG00041: 0.8315244 0.8315244 0.8620436 0.8717642 0.8717642 :EIG00046: 0.8825971 0.8825971 0.8832915 0.8873144 0.8944758 :EIG00051: 0.8944758 0.9007584 0.9082762 0.9082762 0.9158770 :EIG00056: 0.9166936 0.9397459 0.9669375 0.9878882 1.0270351 :EIG00061: 1.0398645 1.1003025 1.1171047 1.1229991 1.1229991 :EIG00066: 1.1245685 1.1245685 1.2243201 1.2940805 1.2940805 :EIG00071: 1.3088039 1.3895572 1.4491596 1.4491596 1.4968892 :EIG00076: 1.5085070 1.5220463 1.5632473 1.6877693 1.6877693 :EIG00081: 1.7141479 1.7436136 1.7436136 1.9115864 1.9444707 :EIG00086: 1.9444707 1.9654179 1.9940644 1.9940644 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400021 0.446938 2.00000000 :BAN00029: 29 0.410208 0.472153 2.00000000 :BAN00030: 30 0.425029 0.472153 2.00000000 :BAN00031: 31 0.461896 0.545515 2.00000000 :BAN00032: 32 0.519385 0.585761 2.00000000 :BAN00033: 33 0.531923 0.618798 2.00000000 :BAN00034: 34 0.531923 0.638713 1.97373718 :BAN00035: 35 0.582722 0.646602 1.91933868 :BAN00036: 36 0.588649 0.646602 1.82947868 :BAN00037: 37 0.610729 0.737747 0.15910371 :BAN00038: 38 0.611890 0.745653 0.11833121 :BAN00039: 39 0.695798 0.796766 0.00000000 :BAN00040: 40 0.695798 0.820844 0.00000000 :BAN00041: 41 0.808429 0.859554 0.00000000 :BAN00042: 42 0.822491 0.864391 0.00000000 :BAN00043: 43 0.853012 0.871250 0.00000000 Energy to separate low and high energystates: 0.18616 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63189 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3424 6.2599 0.0233 2.0830 4.2594 0.0000 1.3060 1.3209 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1771 6.0543 -3.1933 0.0775 -0.1260 0.0049 -0.1608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2386 0.3225 0.2881 0.4097 6.1823 0.5263 0.0183 0.4213 :VZZ001: EFG INSIDE SPHERE 1 = -0.680601 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6345 0.1054 0.0112 0.5519 1.0826 0.0000 0.0187 0.0253 0.0257 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1391 0.0137 -0.3902 0.0014 -1.4821 0.0004 -2.0360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0622 0.3916 1.6208 0.3876 0.1041 0.5255 0.0107 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.996636 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419622 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4940 0.0471 0.0132 1.4810 3.0129 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8553 -0.6824 0.1826 -0.5625 0.0311 -0.6387 0.0093 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3874 4.3113 0.3756 0.0160 0.3912 0.0040 0.3863 :VZZ003: EFG INSIDE SPHERE 3 = 1.249844 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441509 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0055 0.3761 0.1614 1.6691 3.3364 0.0000 0.0453 0.0472 0.0935 0.1900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6819 4.7206 -0.4991 0.0206 -0.5404 0.0063 -0.5676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3422 0.2849 0.3873 0.3554 0.3707 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.072775 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999988 :SUM : SUM OF EIGENVALUES = -39.159185765 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137684810 Ry :2S 001: 2S -59.057980497 Ry :2PP001: 2P* -50.760834144 Ry :2P 001: 2P -49.843352840 Ry :3S 001: 3S -5.723140982 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 334.124 0.000 0.000 -334.124 :1S 002: 1S -152.103644858 Ry :2S 002: 2S -11.727723014 Ry :2PP002: 2P* -8.133539178 Ry :2P 002: 2P -8.066197683 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524845860 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.059 0.000 0.000 -846.059 :1S 004: 1S -2844.649613854 Ry :2S 004: 2S -451.633948440 Ry :2PP004: 2P* -425.848230369 Ry :2P 004: 2P -395.482887459 Ry :3S 004: 3S -95.638894113 Ry :3PP004: 3P* -84.772929527 Ry :3P 004: 3P -78.854447671 Ry :3DD004: 3D* -59.832603696 Ry :3D 004: 3D -58.566446376 Ry :4S 004: 4S -18.344863395 Ry :4PP004: 4P* -14.348058920 Ry :4P 004: 4P -13.090302582 Ry :4DD004: 4D* -6.541920528 Ry :4D 004: 4D -6.323811084 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.747185 0.000000 14883.043141 14888.790326 :RTO002: 2 12.318816 0.000000 2355.998906 2368.317721 :RTO003: 3 15.203641 0.000000 304.046456 319.250097 :RTO004: 4 321.361044 0.000000 350518.787159 350840.148203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6236807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9584770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8660466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4196220 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4387070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98939 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6355582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9587440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8655696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188704 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004400 :DIS : CHARGE DISTANCE ( 0.0005658 for atom 3 spin 1) 0.0004591 :BIG check (qbig,qrms,qtot) 0.189D-03 0.328D-03 0.459D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.80432 DISTAN 0.0004558 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0002036 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.191D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.3443 Expected 0.4079 Next 0.5602 All 0.3695 :INFO : Bounds 0.400D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 1.911 RED 0.344 PRED 0.408 NEXT 0.560 :INFO : DMIXM and Projections 0.178D+00 0.560D+00 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.584D-03 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.308D-02 |PRATT|= 0.163D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6350597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8656973 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.321 0.000 0.000 -22.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.312 0.000 0.000 135.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.312000000 partial forces --------- :ITE013: 13. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.75204 *10**21 V / m**2 V20 TOT/SRF= -0.65128 -0.07278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.37602 0.00000 0.00000 0.37602 0.00000 0.00000 0.00000 0.37602 0.00000 0.00000 0.37602 0.00000 0.00000 0.00000 -0.75204 0.00000 0.00000 -0.75204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33883E+00 :EFG002: EFG = -1.07729 *10**21 V / m**2 V20 TOT/SRF= -0.93296 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53865 0.00000 0.00000 0.53865 0.00000 0.00000 0.00000 0.53865 0.00000 0.00000 0.53865 0.00000 0.00000 0.00000 -1.07729 0.00000 0.00000 -1.07729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64855E+00 :EFG003: EFG = 1.17340 *10**21 V / m**2 V20 TOT/SRF= 1.01620 -0.05378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58670 0.00000 0.00000 -0.58670 0.00000 0.00000 0.00000 -0.58670 0.00000 0.00000 -0.58670 0.00000 0.00000 0.00000 1.17340 0.00000 0.00000 1.17340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87785E-01 :EFG004: EFG = -0.08606 *10**21 V / m**2 V20 TOT/SRF= -0.07453 0.00024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04303 0.00000 0.00000 0.04303 0.00000 0.00000 0.00000 0.04303 0.00000 0.00000 0.04303 0.00000 0.00000 0.00000 -0.08606 0.00000 0.00000 -0.08606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.003 0.000 0.000 310.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 978.609 0.000 0.000 978.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2839790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6734682E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6734682E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132630E-02 :DEN : DENSITY INTEGRALS = -15950.986299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20754 -0.34495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63509 0.20754 -0.84263 v5,v5c,v5x -1.15852 -0.34495 -0.81357 :VZERY:v0,v0c,v0x -0.76617 0.00000 -0.76617 v5,v5c,v5x -0.76617 0.00000 -0.76617 :VZERX:v0,v0c,v0x 0.35611 0.99917 -0.64307 v5,v5c,v5x 0.35611 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2418314 -3.2418314 -3.2365725 -3.2365725 -3.2162842 :EIG00006: -3.2150732 -1.7084050 -1.6909041 -0.7846061 -0.6776064 :EIG00011: -0.5201581 -0.5201581 -0.4933651 -0.4850666 -0.4850666 :EIG00016: -0.3928011 -0.2103793 -0.1069441 0.2666795 0.2976935 :EIG00021: 0.3159244 0.3159244 0.3259714 0.3723062 0.3768022 :EIG00026: 0.3768022 0.4290450 0.4290450 0.4425987 0.4425987 :EIG00031: 0.4618820 0.5768586 0.6187543 0.6272943 0.6465993 :EIG00036: 0.6465993 0.6765456 0.7350674 0.7967412 0.8032177 :EIG00041: 0.8315214 0.8315214 0.8620200 0.8717326 0.8717326 :EIG00046: 0.8825684 0.8825684 0.8832553 0.8872886 0.8944463 :EIG00051: 0.8944463 0.9007401 0.9082505 0.9082505 0.9158683 :EIG00056: 0.9167156 0.9397055 0.9669280 0.9878745 1.0270421 :EIG00061: 1.0398276 1.1003250 1.1171168 1.1230115 1.1230115 :EIG00066: 1.1245818 1.1245818 1.2243508 1.2940954 1.2940954 :EIG00071: 1.3088255 1.3895767 1.4491745 1.4491745 1.4969120 :EIG00076: 1.5085528 1.5220623 1.5632417 1.6877853 1.6877853 :EIG00081: 1.7142092 1.7436427 1.7436427 1.9115817 1.9444890 :EIG00086: 1.9444890 1.9654426 1.9940838 1.9940838 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400090 0.446977 2.00000000 :BAN00029: 29 0.410242 0.472208 2.00000000 :BAN00030: 30 0.425099 0.472208 2.00000000 :BAN00031: 31 0.461882 0.545502 2.00000000 :BAN00032: 32 0.519383 0.585761 2.00000000 :BAN00033: 33 0.531918 0.618754 2.00000000 :BAN00034: 34 0.531918 0.638707 1.97370583 :BAN00035: 35 0.582711 0.646599 1.91932132 :BAN00036: 36 0.588633 0.646599 1.82948975 :BAN00037: 37 0.610720 0.737734 0.15913353 :BAN00038: 38 0.611882 0.745656 0.11834957 :BAN00039: 39 0.695769 0.796741 0.00000000 :BAN00040: 40 0.695769 0.820832 0.00000000 :BAN00041: 41 0.808402 0.859527 0.00000000 :BAN00042: 42 0.822470 0.864362 0.00000000 :BAN00043: 43 0.852983 0.871221 0.00000000 Energy to separate low and high energystates: 0.18621 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63188 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3424 6.2608 0.0233 2.0830 4.2594 0.0000 1.3059 1.3206 1.0557 2.5787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0543 -3.1933 0.0774 -0.1260 0.0049 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2386 0.3226 0.2881 0.4098 6.1834 0.5263 0.0183 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.689432 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6342 0.1054 0.0112 0.5518 1.0825 0.0000 0.0187 0.0252 0.0257 0.0357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0137 -0.3904 0.0014 -1.4822 0.0004 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3917 1.6207 0.3876 0.1041 0.5255 0.0107 0.5475 :VZZ002: EFG INSIDE SPHERE 2 = -0.995434 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4934 0.0471 0.0132 1.4809 3.0126 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8553 -0.6823 0.1825 -0.5625 0.0311 -0.6388 0.0093 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3874 4.3109 0.3757 0.0160 0.3912 0.0040 0.3864 :VZZ003: EFG INSIDE SPHERE 3 = 1.250349 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3761 0.1615 1.6691 3.3364 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6820 4.7206 -0.4991 0.0206 -0.5403 0.0063 -0.5675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3423 0.2848 0.3874 0.3555 0.3707 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.079491 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.158433747 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137866379 Ry :2S 001: 2S -59.058142678 Ry :2PP001: 2P* -50.761000651 Ry :2P 001: 2P -49.843518927 Ry :3S 001: 3S -5.723196598 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 332.715 0.000 0.000 -332.715 :1S 002: 1S -152.103524646 Ry :2S 002: 2S -11.727592999 Ry :2PP002: 2P* -8.133409573 Ry :2P 002: 2P -8.066068097 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524579063 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 843.251 0.000 0.000 -843.251 :1S 004: 1S -2844.649516299 Ry :2S 004: 2S -451.633860328 Ry :2PP004: 2P* -425.848139262 Ry :2P 004: 2P -395.482797350 Ry :3S 004: 3S -95.638842062 Ry :3PP004: 3P* -84.772875612 Ry :3P 004: 3P -78.854395884 Ry :3DD004: 3D* -59.832546082 Ry :3D 004: 3D -58.566389481 Ry :4S 004: 4S -18.344867345 Ry :4PP004: 4P* -14.348064943 Ry :4P 004: 4P -13.090311676 Ry :4DD004: 4D* -6.541934406 Ry :4D 004: 4D -6.323825862 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.746953 0.000000 14883.045412 14888.792365 :RTO002: 2 12.318188 0.000000 2355.998915 2368.317104 :RTO003: 3 15.202913 0.000000 304.046324 319.249238 :RTO004: 4 321.362359 0.000000 350518.779907 350840.142266 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6233244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9592801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191948 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4388457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6350597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8656973 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000933 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002637 :DIS : CHARGE DISTANCE ( 0.0005953 for atom 1 spin 1) 0.0003027 :BIG check (qbig,qrms,qtot) 0.198D-03 0.250D-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 28.80433 DISTAN 0.0003248 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001825 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.205D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.8096 Expected 0.5602 Next 0.5569 All 0.8721 :INFO : Bounds 0.200D+00 0.200D+00 0.180D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 2.047 RED 0.810 PRED 0.560 NEXT 0.557 :INFO : DMIXM and Projections 0.180D+00 0.557D+00 :DIRP : |BROYD|= 0.843D-03 |PRATT|= 0.448D-03 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.145D-02 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6348245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.712 0.000 0.000 -22.712 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.358 0.000 0.000 135.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.712 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.712000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.358000000 partial forces --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55061E+00 :EFG001: EFG = -0.76716 *10**21 V / m**2 V20 TOT/SRF= -0.66438 -0.07279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38358 0.00000 0.00000 0.38358 0.00000 0.00000 0.00000 0.38358 0.00000 0.00000 0.38358 0.00000 0.00000 0.00000 -0.76716 0.00000 0.00000 -0.76716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.07442 *10**21 V / m**2 V20 TOT/SRF= -0.93047 -0.04019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53721 0.00000 0.00000 0.53721 0.00000 0.00000 0.00000 0.53721 0.00000 0.00000 0.53721 0.00000 0.00000 0.00000 -1.07442 0.00000 0.00000 -1.07442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64855E+00 :EFG003: EFG = 1.17326 *10**21 V / m**2 V20 TOT/SRF= 1.01608 -0.05378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58663 0.00000 0.00000 -0.58663 0.00000 0.00000 0.00000 -0.58663 0.00000 0.00000 -0.58663 0.00000 0.00000 0.00000 1.17326 0.00000 0.00000 1.17326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87764E-01 :EFG004: EFG = -0.08290 *10**21 V / m**2 V20 TOT/SRF= -0.07179 0.00023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04145 0.00000 0.00000 0.04145 0.00000 0.00000 0.00000 0.04145 0.00000 0.00000 0.04145 0.00000 0.00000 0.00000 -0.08290 0.00000 0.00000 -0.08290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 309.658 0.000 0.000 309.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 979.048 0.000 0.000 979.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2840549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6734104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6734104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132658E-02 :DEN : DENSITY INTEGRALS = -15950.991029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20753 -0.34493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63510 0.20753 -0.84263 v5,v5c,v5x -1.15849 -0.34493 -0.81356 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417741 -3.2417741 -3.2365150 -3.2365150 -3.2161714 :EIG00006: -3.2149603 -1.7084291 -1.6909285 -0.7846212 -0.6776192 :EIG00011: -0.5201814 -0.5201814 -0.4933880 -0.4850909 -0.4850909 :EIG00016: -0.3928179 -0.2103500 -0.1069146 0.2666753 0.2976779 :EIG00021: 0.3159123 0.3159123 0.3259948 0.3723222 0.3768398 :EIG00026: 0.3768398 0.4290829 0.4290829 0.4425990 0.4425990 :EIG00031: 0.4619255 0.5769223 0.6188006 0.6273498 0.6466666 :EIG00036: 0.6466666 0.6765936 0.7350674 0.7967538 0.8032071 :EIG00041: 0.8315640 0.8315640 0.8620017 0.8717142 0.8717142 :EIG00046: 0.8825499 0.8825499 0.8832354 0.8872734 0.8944283 :EIG00051: 0.8944283 0.9007266 0.9082376 0.9082376 0.9158984 :EIG00056: 0.9167235 0.9396860 0.9669225 0.9878643 1.0270405 :EIG00061: 1.0398081 1.1003434 1.1171142 1.1230116 1.1230116 :EIG00066: 1.1245769 1.1245769 1.2243618 1.2940954 1.2940954 :EIG00071: 1.3088273 1.3895833 1.4491794 1.4491794 1.4969409 :EIG00076: 1.5085751 1.5220752 1.5632336 1.6877972 1.6877972 :EIG00081: 1.7142315 1.7436447 1.7436447 1.9115888 1.9444977 :EIG00086: 1.9444977 1.9654477 1.9940939 1.9940939 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400103 0.446997 2.00000000 :BAN00029: 29 0.410258 0.472223 2.00000000 :BAN00030: 30 0.425102 0.472223 2.00000000 :BAN00031: 31 0.461925 0.545556 2.00000000 :BAN00032: 32 0.519439 0.585829 2.00000000 :BAN00033: 33 0.531979 0.618801 2.00000000 :BAN00034: 34 0.531979 0.638757 1.97370285 :BAN00035: 35 0.582761 0.646667 1.91924128 :BAN00036: 36 0.588690 0.646667 1.82946028 :BAN00037: 37 0.610798 0.737762 0.15923534 :BAN00038: 38 0.611960 0.745671 0.11836025 :BAN00039: 39 0.695831 0.796754 0.00000000 :BAN00040: 40 0.695831 0.820866 0.00000000 :BAN00041: 41 0.808407 0.859509 0.00000000 :BAN00042: 42 0.822474 0.864347 0.00000000 :BAN00043: 43 0.852972 0.871209 0.00000000 Energy to separate low and high energystates: 0.18624 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63193 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3424 6.2603 0.0233 2.0830 4.2594 0.0000 1.3058 1.3206 1.0557 2.5784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0543 -3.1933 0.0774 -0.1259 0.0049 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2386 0.3226 0.2881 0.4098 6.1829 0.5263 0.0183 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.670218 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6343 0.1054 0.0112 0.5518 1.0825 0.0000 0.0187 0.0252 0.0257 0.0357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0137 -0.3905 0.0014 -1.4822 0.0004 -2.0362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3917 1.6208 0.3877 0.1041 0.5255 0.0107 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.995917 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419213 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4934 0.0471 0.0132 1.4809 3.0126 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8553 -0.6823 0.1825 -0.5625 0.0311 -0.6388 0.0093 -0.6723 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3875 4.3109 0.3757 0.0160 0.3912 0.0040 0.3864 :VZZ003: EFG INSIDE SPHERE 3 = 1.250504 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441726 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3762 0.1615 1.6691 3.3364 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6820 4.7206 -0.4991 0.0206 -0.5402 0.0063 -0.5675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3423 0.2848 0.3874 0.3555 0.3708 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.080599 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.156895654 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137745194 Ry :2S 001: 2S -59.058038348 Ry :2PP001: 2P* -50.760894104 Ry :2P 001: 2P -49.843412583 Ry :3S 001: 3S -5.723118925 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 332.467 0.000 0.000 -332.467 :1S 002: 1S -152.103505165 Ry :2S 002: 2S -11.727544818 Ry :2PP002: 2P* -8.133363670 Ry :2P 002: 2P -8.066022117 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524622525 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 843.615 0.000 0.000 -843.615 :1S 004: 1S -2844.649511768 Ry :2S 004: 2S -451.633850436 Ry :2PP004: 2P* -425.848130062 Ry :2P 004: 2P -395.482787885 Ry :3S 004: 3S -95.638833539 Ry :3PP004: 3P* -84.772866955 Ry :3P 004: 3P -78.854387551 Ry :3DD004: 3D* -59.832536878 Ry :3D 004: 3D -58.566380359 Ry :4S 004: 4S -18.344876328 Ry :4PP004: 4P* -14.348074861 Ry :4P 004: 4P -13.090322853 Ry :4DD004: 4D* -6.541947587 Ry :4D 004: 4D -6.323839405 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.746871 0.000000 14883.044678 14888.791549 :RTO002: 2 12.317959 0.000000 2355.999109 2368.317069 :RTO003: 3 15.202941 0.000000 304.046425 319.249366 :RTO004: 4 321.362734 0.000000 350518.778480 350840.141214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6239332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9588232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192135 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6348245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000565 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001854 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001684 :DIS : CHARGE DISTANCE ( 0.0001854 for atom 3 spin 1) 0.0001470 :BIG check (qbig,qrms,qtot) 0.618D-04 0.110D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.80280 DISTAN 0.0002272 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0000773 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.220D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.5781 Expected 0.5569 Next 0.3888 All 0.4617 :INFO : Bounds 0.359D+00 0.200D+00 0.257D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.198 RED 0.578 PRED 0.557 NEXT 0.389 :INFO : DMIXM and Projections 0.200D+00 0.389D+00 :DIRP : |BROYD|= 0.137D-02 |PRATT|= 0.375D-03 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.224D-02 |PRATT|= 0.749D-03 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657939 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.809 0.000 0.000 -22.809 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.433 0.000 0.000 135.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.809 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.809000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.433000000 partial forces --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.77172 *10**21 V / m**2 V20 TOT/SRF= -0.66833 -0.07288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38586 0.00000 0.00000 0.38586 0.00000 0.00000 0.00000 0.38586 0.00000 0.00000 0.38586 0.00000 0.00000 0.00000 -0.77172 0.00000 0.00000 -0.77172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.07104 *10**21 V / m**2 V20 TOT/SRF= -0.92755 -0.04011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53552 0.00000 0.00000 0.53552 0.00000 0.00000 0.00000 0.53552 0.00000 0.00000 0.53552 0.00000 0.00000 0.00000 -1.07104 0.00000 0.00000 -1.07104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64857E+00 :EFG003: EFG = 1.17353 *10**21 V / m**2 V20 TOT/SRF= 1.01631 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58676 0.00000 0.00000 -0.58676 0.00000 0.00000 0.00000 -0.58676 0.00000 0.00000 -0.58676 0.00000 0.00000 0.00000 1.17353 0.00000 0.00000 1.17353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87773E-01 :EFG004: EFG = -0.08142 *10**21 V / m**2 V20 TOT/SRF= -0.07051 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04071 0.00000 0.00000 0.04071 0.00000 0.00000 0.00000 0.04071 0.00000 0.00000 0.04071 0.00000 0.00000 0.00000 -0.08142 0.00000 0.00000 -0.08142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.473 0.000 0.000 310.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.170 0.000 0.000 982.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2841880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733332E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132841E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132841E-02 :DEN : DENSITY INTEGRALS = -15950.983492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20754 -0.34499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63509 0.20754 -0.84263 v5,v5c,v5x -1.15853 -0.34499 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417699 -3.2417699 -3.2365106 -3.2365106 -3.2161363 :EIG00006: -3.2149252 -1.7084491 -1.6909489 -0.7846215 -0.6776178 :EIG00011: -0.5201935 -0.5201935 -0.4934068 -0.4851042 -0.4851042 :EIG00016: -0.3928349 -0.2103654 -0.1069181 0.2666754 0.2976810 :EIG00021: 0.3159127 0.3159127 0.3259960 0.3723099 0.3768421 :EIG00026: 0.3768421 0.4290768 0.4290768 0.4425980 0.4425980 :EIG00031: 0.4619120 0.5769370 0.6187923 0.6273664 0.6466748 :EIG00036: 0.6466748 0.6765892 0.7350667 0.7967547 0.8031939 :EIG00041: 0.8315739 0.8315739 0.8619674 0.8716804 0.8716804 :EIG00046: 0.8825156 0.8825156 0.8832009 0.8872430 0.8943897 :EIG00051: 0.8943897 0.9006968 0.9082032 0.9082032 0.9158833 :EIG00056: 0.9167166 0.9396868 0.9668915 0.9878612 1.0270212 :EIG00061: 1.0398030 1.1003370 1.1171212 1.1230012 1.1230012 :EIG00066: 1.1245613 1.1245613 1.2243643 1.2940902 1.2940902 :EIG00071: 1.3088233 1.3895772 1.4491743 1.4491743 1.4969384 :EIG00076: 1.5085718 1.5220750 1.5632353 1.6877912 1.6877912 :EIG00081: 1.7142145 1.7436515 1.7436515 1.9115910 1.9445038 :EIG00086: 1.9445038 1.9654381 1.9940892 1.9940892 ******************************************************** :KPT : NUMBER OF K-POINTS: 112 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.400100 0.446987 2.00000000 :BAN00029: 29 0.410249 0.472209 2.00000000 :BAN00030: 30 0.425099 0.472209 2.00000000 :BAN00031: 31 0.461912 0.545553 2.00000000 :BAN00032: 32 0.519441 0.585844 2.00000000 :BAN00033: 33 0.531986 0.618792 2.00000000 :BAN00034: 34 0.531986 0.638772 1.97369627 :BAN00035: 35 0.582775 0.646675 1.91926784 :BAN00036: 36 0.588694 0.646675 1.82935379 :BAN00037: 37 0.610811 0.737767 0.15929690 :BAN00038: 38 0.611974 0.745669 0.11838521 :BAN00039: 39 0.695835 0.796755 0.00000000 :BAN00040: 40 0.695835 0.820872 0.00000000 :BAN00041: 41 0.808404 0.859476 0.00000000 :BAN00042: 42 0.822462 0.864320 0.00000000 :BAN00043: 43 0.852948 0.871180 0.00000000 Energy to separate low and high energystates: 0.18623 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63194 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3286 6.3424 6.2603 0.0233 2.0830 4.2594 0.0000 1.3056 1.3206 1.0557 2.5781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0543 -3.1933 0.0774 -0.1259 0.0049 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2386 0.3226 0.2881 0.4098 6.1828 0.5263 0.0183 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.661832 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1135 1.6343 0.1054 0.0112 0.5518 1.0825 0.0000 0.0187 0.0252 0.0257 0.0357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0137 -0.3904 0.0014 -1.4823 0.0004 -2.0362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3916 1.6208 0.3877 0.1041 0.5255 0.0107 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.995985 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4934 0.0471 0.0132 1.4809 3.0126 0.0000 0.0043 0.0137 0.0061 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8553 -0.6823 0.1825 -0.5625 0.0311 -0.6388 0.0093 -0.6723 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3875 4.3109 0.3757 0.0160 0.3912 0.0040 0.3864 :VZZ003: EFG INSIDE SPHERE 3 = 1.250552 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441777 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3762 0.1615 1.6691 3.3364 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6820 4.7206 -0.4991 0.0206 -0.5403 0.0063 -0.5675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3423 0.2848 0.3874 0.3555 0.3708 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.079182 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157014343 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137658166 Ry :2S 001: 2S -59.057977596 Ry :2PP001: 2P* -50.760829743 Ry :2P 001: 2P -49.843348550 Ry :3S 001: 3S -5.723101949 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.114 0.000 0.000 -333.114 :1S 002: 1S -152.103556953 Ry :2S 002: 2S -11.727548944 Ry :2PP002: 2P* -8.133371621 Ry :2P 002: 2P -8.066029916 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524683106 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.350 0.000 0.000 -846.350 :1S 004: 1S -2844.649674329 Ry :2S 004: 2S -451.633984276 Ry :2PP004: 2P* -425.848269556 Ry :2P 004: 2P -395.482925354 Ry :3S 004: 3S -95.638925750 Ry :3PP004: 3P* -84.772961197 Ry :3P 004: 3P -78.854479842 Ry :3DD004: 3D* -59.832634217 Ry :3D 004: 3D -58.566476989 Ry :4S 004: 4S -18.344935830 Ry :4PP004: 4P* -14.348133597 Ry :4P 004: 4P -13.090380291 Ry :4DD004: 4D* -6.542002248 Ry :4D 004: 4D -6.323893589 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.746971 0.000000 14883.043553 14888.790523 :RTO002: 2 12.317872 0.000000 2355.999471 2368.317343 :RTO003: 3 15.203031 0.000000 304.046581 319.249613 :RTO004: 4 321.364484 0.000000 350518.784971 350840.149455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6239922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9587314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657939 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000533 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0000569 for atom 1 spin 1) 0.0000415 :BIG check (qbig,qrms,qtot) 0.190D-04 0.311D-04 0.415D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.80050 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0000229 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.214D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.3071 Expected 0.3888 Next 0.8026 All 0.3017 :INFO : Bounds 0.400D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 2.141 RED 0.307 PRED 0.389 NEXT 0.803 :INFO : DMIXM and Projections 0.125D+00 0.803D+00 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.722D-04 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.140D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9587016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.641 0.000 0.000 -22.641 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.820 0.000 0.000 135.820 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.641 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.820 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.641000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.820000000 partial forces --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.77086 *10**21 V / m**2 V20 TOT/SRF= -0.66758 -0.07289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38543 0.00000 0.00000 0.38543 0.00000 0.00000 0.00000 0.38543 0.00000 0.00000 0.38543 0.00000 0.00000 0.00000 -0.77086 0.00000 0.00000 -0.77086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.07019 *10**21 V / m**2 V20 TOT/SRF= -0.92681 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53509 0.00000 0.00000 0.53509 0.00000 0.00000 0.00000 0.53509 0.00000 0.00000 0.53509 0.00000 0.00000 0.00000 -1.07019 0.00000 0.00000 -1.07019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17347 *10**21 V / m**2 V20 TOT/SRF= 1.01625 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58673 0.00000 0.00000 -0.58673 0.00000 0.00000 0.00000 -0.58673 0.00000 0.00000 -0.58673 0.00000 0.00000 0.00000 1.17347 0.00000 0.00000 1.17347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87775E-01 :EFG004: EFG = -0.08119 *10**21 V / m**2 V20 TOT/SRF= -0.07031 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04060 0.00000 0.00000 0.04060 0.00000 0.00000 0.00000 0.04060 0.00000 0.00000 0.04060 0.00000 0.00000 0.00000 -0.08119 0.00000 0.00000 -0.08119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.593 0.000 0.000 310.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.525 0.000 0.000 982.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733360E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733360E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132860E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132860E-02 :DEN : DENSITY INTEGRALS = -15950.982754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15855 -0.34500 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99916 -0.64307 v5,v5c,v5x 0.35610 0.99916 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417729 -3.2417729 -3.2365136 -3.2365136 -3.2161392 :EIG00006: -3.2149280 -1.7084482 -1.6909482 -0.7846187 -0.6776145 :EIG00011: -0.5201920 -0.5201920 -0.4934069 -0.4851029 -0.4851029 :EIG00016: -0.3928350 -0.2103718 -0.1069236 0.2666760 0.2976840 :EIG00021: 0.3159154 0.3159154 0.3259920 0.3723063 0.3768393 :EIG00026: 0.3768393 0.4290719 0.4290719 0.4425997 0.4425997 :EIG00031: 0.4619076 0.5769343 0.6187880 0.6273641 0.6466713 :EIG00036: 0.6466713 0.6765859 0.7350654 0.7967541 0.8031939 :EIG00041: 0.8315715 0.8315715 0.8619688 0.8716816 0.8716816 :EIG00046: 0.8825159 0.8825159 0.8832014 0.8872431 0.8943900 :EIG00051: 0.8943900 0.9006970 0.9082039 0.9082039 0.9158784 :EIG00056: 0.9167139 0.9396887 0.9668914 0.9878618 1.0270209 :EIG00061: 1.0398046 1.1003347 1.1171211 1.1229992 1.1229992 :EIG00066: 1.1245599 1.1245599 1.2243627 1.2940888 1.2940888 :EIG00071: 1.3088227 1.3895746 1.4491723 1.4491723 1.4969349 :EIG00076: 1.5085682 1.5220718 1.5632349 1.6877891 1.6877891 :EIG00081: 1.7142087 1.7436521 1.7436521 1.9115905 1.9445029 :EIG00086: 1.9445029 1.9654354 1.9940870 1.9940870 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401179 0.445383 2.00000000 :BAN00029: 29 0.408986 0.471222 2.00000000 :BAN00030: 30 0.425516 0.471222 2.00000000 :BAN00031: 31 0.461906 0.545549 2.00000000 :BAN00032: 32 0.519512 0.585549 2.00000000 :BAN00033: 33 0.531982 0.618788 2.00000000 :BAN00034: 34 0.531982 0.638278 1.96838304 :BAN00035: 35 0.581494 0.646671 1.91121770 :BAN00036: 36 0.588718 0.646671 1.83033388 :BAN00037: 37 0.611528 0.737436 0.16852400 :BAN00038: 38 0.611977 0.745808 0.12154139 :BAN00039: 39 0.695838 0.796754 0.00000000 :BAN00040: 40 0.695838 0.820870 0.00000000 :BAN00041: 41 0.812457 0.859455 0.00000000 :BAN00042: 42 0.822462 0.864131 0.00000000 :BAN00043: 43 0.851817 0.871129 0.00000000 Energy to separate low and high energystates: 0.18712 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63177 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2598 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.576603 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 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: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987220 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0127 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261469 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060221 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157116937 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137660075 Ry :2S 001: 2S -59.057981809 Ry :2PP001: 2P* -50.760833783 Ry :2P 001: 2P -49.843352606 Ry :3S 001: 3S -5.723104792 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.213 0.000 0.000 -333.213 :1S 002: 1S -152.103580969 Ry :2S 002: 2S -11.727560445 Ry :2PP002: 2P* -8.133384215 Ry :2P 002: 2P -8.066042464 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524691458 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.724 0.000 0.000 -846.724 :1S 004: 1S -2844.649686002 Ry :2S 004: 2S -451.633991900 Ry :2PP004: 2P* -425.848278039 Ry :2P 004: 2P -395.482933538 Ry :3S 004: 3S -95.638927341 Ry :3PP004: 3P* -84.772963071 Ry :3P 004: 3P -78.854481471 Ry :3DD004: 3D* -59.832636534 Ry :3D 004: 3D -58.566479210 Ry :4S 004: 4S -18.344935195 Ry :4PP004: 4P* -14.348133029 Ry :4P 004: 4P -13.090379755 Ry :4DD004: 4D* -6.542001794 Ry :4D 004: 4D -6.323893142 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744272 0.000000 14883.043521 14888.787793 :RTO002: 2 12.316305 0.000000 2355.999569 2368.315874 :RTO003: 3 15.203116 0.000000 304.046622 319.249738 :RTO004: 4 321.363753 0.000000 350518.785617 350840.149370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9582971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9587016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000691 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000817 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001090 :DIS : CHARGE DISTANCE ( 0.0003189 for atom 1 spin 1) 0.0001446 :BIG check (qbig,qrms,qtot) 0.106D-03 0.125D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79943 DISTAN 0.0003132 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001905 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.214D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 6.6329 Expected 0.8026 Next 0.1061 All 7.4664 :INFO : Bounds 0.623D-01 0.200D+00 0.943D+00 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 2.138 RED 6.633 PRED 0.803 NEXT 0.106 :INFO : DMIXM and Projections 0.623D-01 0.106D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.157D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.522D-03 ANGLE= 115.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191876 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.620 0.000 0.000 -22.620 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.801 0.000 0.000 135.801 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.620 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.801 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.620000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.801000000 partial forces --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55057E+00 :EFG001: EFG = -0.77287 *10**21 V / m**2 V20 TOT/SRF= -0.66933 -0.07290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38644 0.00000 0.00000 0.38644 0.00000 0.00000 0.00000 0.38644 0.00000 0.00000 0.38644 0.00000 0.00000 0.00000 -0.77287 0.00000 0.00000 -0.77287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.07036 *10**21 V / m**2 V20 TOT/SRF= -0.92696 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53518 0.00000 0.00000 0.53518 0.00000 0.00000 0.00000 0.53518 0.00000 0.00000 0.53518 0.00000 0.00000 0.00000 -1.07036 0.00000 0.00000 -1.07036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64859E+00 :EFG003: EFG = 1.17342 *10**21 V / m**2 V20 TOT/SRF= 1.01621 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58671 0.00000 0.00000 -0.58671 0.00000 0.00000 0.00000 -0.58671 0.00000 0.00000 -0.58671 0.00000 0.00000 0.00000 1.17342 0.00000 0.00000 1.17342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87777E-01 :EFG004: EFG = -0.08151 *10**21 V / m**2 V20 TOT/SRF= -0.07059 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04076 0.00000 0.00000 0.04076 0.00000 0.00000 0.00000 0.04076 0.00000 0.00000 0.04076 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.08151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.703 0.000 0.000 310.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.607 0.000 0.000 982.607 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132871E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132871E-02 :DEN : DENSITY INTEGRALS = -15950.982593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15856 -0.34501 -0.81354 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99916 -0.64307 v5,v5c,v5x 0.35610 0.99916 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417814 -3.2417814 -3.2365221 -3.2365221 -3.2161396 :EIG00006: -3.2149285 -1.7084462 -1.6909463 -0.7846146 -0.6776094 :EIG00011: -0.5201894 -0.5201894 -0.4934054 -0.4851005 -0.4851005 :EIG00016: -0.3928330 -0.2103748 -0.1069253 0.2666781 0.2976886 :EIG00021: 0.3159194 0.3159194 0.3259910 0.3723035 0.3768377 :EIG00026: 0.3768377 0.4290690 0.4290690 0.4426028 0.4426028 :EIG00031: 0.4618985 0.5769327 0.6187787 0.6273633 0.6466673 :EIG00036: 0.6466673 0.6765764 0.7350659 0.7967546 0.8031951 :EIG00041: 0.8315703 0.8315703 0.8619707 0.8716832 0.8716832 :EIG00046: 0.8825169 0.8825169 0.8832027 0.8872443 0.8943909 :EIG00051: 0.8943909 0.9006982 0.9082053 0.9082053 0.9158723 :EIG00056: 0.9167130 0.9396913 0.9668924 0.9878640 1.0270220 :EIG00061: 1.0398074 1.1003338 1.1171234 1.1229988 1.1229988 :EIG00066: 1.1245603 1.1245603 1.2243637 1.2940896 1.2940896 :EIG00071: 1.3088242 1.3895735 1.4491720 1.4491720 1.4969318 :EIG00076: 1.5085666 1.5220715 1.5632368 1.6877877 1.6877877 :EIG00081: 1.7142054 1.7436539 1.7436539 1.9115901 1.9445039 :EIG00086: 1.9445039 1.9654351 1.9940860 1.9940860 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401175 0.445386 2.00000000 :BAN00029: 29 0.408982 0.471220 2.00000000 :BAN00030: 30 0.425517 0.471220 2.00000000 :BAN00031: 31 0.461897 0.545542 2.00000000 :BAN00032: 32 0.519508 0.585547 2.00000000 :BAN00033: 33 0.531979 0.618779 2.00000000 :BAN00034: 34 0.531979 0.638277 1.96838099 :BAN00035: 35 0.581487 0.646667 1.91123001 :BAN00036: 36 0.588714 0.646667 1.83030201 :BAN00037: 37 0.611524 0.737434 0.16853592 :BAN00038: 38 0.611973 0.745807 0.12155108 :BAN00039: 39 0.695831 0.796755 0.00000000 :BAN00040: 40 0.695831 0.820869 0.00000000 :BAN00041: 41 0.812456 0.859457 0.00000000 :BAN00042: 42 0.822462 0.864132 0.00000000 :BAN00043: 43 0.851818 0.871128 0.00000000 Energy to separate low and high energystates: 0.18712 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2599 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.574620 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5517 1.0824 0.0000 0.0186 0.0253 0.0257 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: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987090 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :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: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261501 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441908 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060018 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157184992 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137660587 Ry :2S 001: 2S -59.057984371 Ry :2PP001: 2P* -50.760836038 Ry :2P 001: 2P -49.843354889 Ry :3S 001: 3S -5.723110530 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.300 0.000 0.000 -333.300 :1S 002: 1S -152.103579595 Ry :2S 002: 2S -11.727559908 Ry :2PP002: 2P* -8.133383599 Ry :2P 002: 2P -8.066041852 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524691239 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.818 0.000 0.000 -846.818 :1S 004: 1S -2844.649688531 Ry :2S 004: 2S -451.633993843 Ry :2PP004: 2P* -425.848280107 Ry :2P 004: 2P -395.482935561 Ry :3S 004: 3S -95.638928105 Ry :3PP004: 3P* -84.772963893 Ry :3P 004: 3P -78.854482232 Ry :3DD004: 3D* -59.832637459 Ry :3D 004: 3D -58.566480113 Ry :4S 004: 4S -18.344934632 Ry :4PP004: 4P* -14.348132418 Ry :4P 004: 4P -13.090379072 Ry :4DD004: 4D* -6.542000992 Ry :4D 004: 4D -6.323892317 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744284 0.000000 14883.043454 14888.787738 :RTO002: 2 12.316292 0.000000 2355.999564 2368.315856 :RTO003: 3 15.203116 0.000000 304.046632 319.249749 :RTO004: 4 321.363808 0.000000 350518.785835 350840.149643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9583332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191876 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000856 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001105 :DIS : CHARGE DISTANCE ( 0.0002912 for atom 1 spin 1) 0.0001406 :BIG check (qbig,qrms,qtot) 0.971D-04 0.117D-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 28.79979 DISTAN 0.0003243 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001915 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.217D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0204 Expected 0.1061 Next 0.0975 All 1.0080 :INFO : Bounds 0.618D-01 0.200D+00 0.103D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 2.174 RED 1.020 PRED 0.106 NEXT 0.097 :INFO : DMIXM and Projections 0.618D-01 0.975D-01 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.164D-03 ANGLE= 49.9 DEGREES :DIRB : |BROYD|= 0.470D-03 |PRATT|= 0.522D-03 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191867 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.597 0.000 0.000 -22.597 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.789 0.000 0.000 135.789 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.597 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.789 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.597000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.789000000 partial forces --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55059E+00 :EFG001: EFG = -0.76807 *10**21 V / m**2 V20 TOT/SRF= -0.66517 -0.07286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38403 0.00000 0.00000 0.38403 0.00000 0.00000 0.00000 0.38403 0.00000 0.00000 0.38403 0.00000 0.00000 0.00000 -0.76807 0.00000 0.00000 -0.76807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.06983 *10**21 V / m**2 V20 TOT/SRF= -0.92650 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53492 0.00000 0.00000 0.53492 0.00000 0.00000 0.00000 0.53492 0.00000 0.00000 0.53492 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 -1.06983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17361 *10**21 V / m**2 V20 TOT/SRF= 1.01637 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58680 0.00000 0.00000 -0.58680 0.00000 0.00000 0.00000 -0.58680 0.00000 0.00000 -0.58680 0.00000 0.00000 0.00000 1.17361 0.00000 0.00000 1.17361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87772E-01 :EFG004: EFG = -0.08032 *10**21 V / m**2 V20 TOT/SRF= -0.06956 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04016 0.00000 0.00000 0.04016 0.00000 0.00000 0.00000 0.04016 0.00000 0.00000 0.04016 0.00000 0.00000 0.00000 -0.08032 0.00000 0.00000 -0.08032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.419 0.000 0.000 310.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.427 0.000 0.000 982.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132845E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132845E-02 :DEN : DENSITY INTEGRALS = -15950.983214 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15853 -0.34499 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417645 -3.2417645 -3.2365053 -3.2365053 -3.2161429 :EIG00006: -3.2149317 -1.7084507 -1.6909506 -0.7846211 -0.6776168 :EIG00011: -0.5201951 -0.5201951 -0.4934091 -0.4851059 -0.4851059 :EIG00016: -0.3928366 -0.2103663 -0.1069200 0.2666755 0.2976810 :EIG00021: 0.3159133 0.3159133 0.3259932 0.3723107 0.3768414 :EIG00026: 0.3768414 0.4290765 0.4290765 0.4425985 0.4425985 :EIG00031: 0.4619180 0.5769337 0.6187984 0.6273626 0.6466742 :EIG00036: 0.6466742 0.6765960 0.7350650 0.7967526 0.8031924 :EIG00041: 0.8315720 0.8315720 0.8619671 0.8716801 0.8716801 :EIG00046: 0.8825148 0.8825148 0.8832000 0.8872419 0.8943890 :EIG00051: 0.8943890 0.9006959 0.9082028 0.9082028 0.9158858 :EIG00056: 0.9167155 0.9396854 0.9668907 0.9878596 1.0270199 :EIG00061: 1.0398013 1.1003360 1.1171189 1.1230001 1.1230001 :EIG00066: 1.1245601 1.1245601 1.2243627 1.2940883 1.2940883 :EIG00071: 1.3088214 1.3895768 1.4491734 1.4491734 1.4969392 :EIG00076: 1.5085711 1.5220725 1.5632331 1.6877911 1.6877911 :EIG00081: 1.7142142 1.7436514 1.7436514 1.9115909 1.9445026 :EIG00086: 1.9445026 1.9654361 1.9940887 1.9940887 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401184 0.445382 2.00000000 :BAN00029: 29 0.408991 0.471225 2.00000000 :BAN00030: 30 0.425516 0.471225 2.00000000 :BAN00031: 31 0.461917 0.545556 2.00000000 :BAN00032: 32 0.519516 0.585548 2.00000000 :BAN00033: 33 0.531985 0.618798 2.00000000 :BAN00034: 34 0.531985 0.638276 1.96838649 :BAN00035: 35 0.581502 0.646674 1.91120411 :BAN00036: 36 0.588720 0.646674 1.83037836 :BAN00037: 37 0.611530 0.737437 0.16850298 :BAN00038: 38 0.611980 0.745810 0.12152806 :BAN00039: 39 0.695844 0.796753 0.00000000 :BAN00040: 40 0.695844 0.820870 0.00000000 :BAN00041: 41 0.812458 0.859453 0.00000000 :BAN00042: 42 0.822460 0.864130 0.00000000 :BAN00043: 43 0.851816 0.871130 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63177 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2598 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1823 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.579691 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987421 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0127 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261446 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060601 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157028533 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137659287 Ry :2S 001: 2S -59.057980783 Ry :2PP001: 2P* -50.760832856 Ry :2P 001: 2P -49.843351669 Ry :3S 001: 3S -5.723100683 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.076 0.000 0.000 -333.076 :1S 002: 1S -152.103580171 Ry :2S 002: 2S -11.727557296 Ry :2PP002: 2P* -8.133381260 Ry :2P 002: 2P -8.066039502 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524689352 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.610 0.000 0.000 -846.610 :1S 004: 1S -2844.649679742 Ry :2S 004: 2S -451.633986078 Ry :2PP004: 2P* -425.848272079 Ry :2P 004: 2P -395.482927625 Ry :3S 004: 3S -95.638923349 Ry :3PP004: 3P* -84.772958985 Ry :3P 004: 3P -78.854477497 Ry :3DD004: 3D* -59.832632255 Ry :3D 004: 3D -58.566474969 Ry :4S 004: 4S -18.344934480 Ry :4PP004: 4P* -14.348132455 Ry :4P 004: 4P -13.090379383 Ry :4DD004: 4D* -6.542001758 Ry :4D 004: 4D -6.323893166 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744263 0.000000 14883.043580 14888.787842 :RTO002: 2 12.316298 0.000000 2355.999585 2368.315883 :RTO003: 3 15.203105 0.000000 304.046618 319.249723 :RTO004: 4 321.363694 0.000000 350518.785195 350840.148888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9582773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191133 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191867 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000854 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001106 :DIS : CHARGE DISTANCE ( 0.0003262 for atom 1 spin 1) 0.0001476 :BIG check (qbig,qrms,qtot) 0.109D-03 0.128D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79904 DISTAN 0.0002968 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001858 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.219D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9431 Expected 0.0975 Next 0.1062 All 0.9649 :INFO : Bounds 0.641D-01 0.200D+00 0.941D+00 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 2.195 RED 0.943 PRED 0.097 NEXT 0.106 :INFO : DMIXM and Projections 0.641D-01 0.106D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.157D-03 ANGLE= 77.2 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.523D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191907 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.657 0.000 0.000 -22.657 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.817 0.000 0.000 135.817 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.657 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.817 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.657000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.817000000 partial forces --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55060E+00 :EFG001: EFG = -0.76560 *10**21 V / m**2 V20 TOT/SRF= -0.66303 -0.07284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38280 0.00000 0.00000 0.38280 0.00000 0.00000 0.00000 0.38280 0.00000 0.00000 0.38280 0.00000 0.00000 0.00000 -0.76560 0.00000 0.00000 -0.76560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33886E+00 :EFG002: EFG = -1.06994 *10**21 V / m**2 V20 TOT/SRF= -0.92659 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53497 0.00000 0.00000 0.53497 0.00000 0.00000 0.00000 0.53497 0.00000 0.00000 0.53497 0.00000 0.00000 0.00000 -1.06994 0.00000 0.00000 -1.06994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64857E+00 :EFG003: EFG = 1.17382 *10**21 V / m**2 V20 TOT/SRF= 1.01656 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58691 0.00000 0.00000 -0.58691 0.00000 0.00000 0.00000 -0.58691 0.00000 0.00000 -0.58691 0.00000 0.00000 0.00000 1.17382 0.00000 0.00000 1.17382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87769E-01 :EFG004: EFG = -0.07984 *10**21 V / m**2 V20 TOT/SRF= -0.06915 0.00024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03992 0.00000 0.00000 0.03992 0.00000 0.00000 0.00000 0.03992 0.00000 0.00000 0.03992 0.00000 0.00000 0.00000 -0.07984 0.00000 0.00000 -0.07984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.298 0.000 0.000 310.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.573 0.000 0.000 982.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132836E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132836E-02 :DEN : DENSITY INTEGRALS = -15950.982703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20754 -0.34497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63509 0.20754 -0.84263 v5,v5c,v5x -1.15852 -0.34497 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417608 -3.2417608 -3.2365015 -3.2365015 -3.2161506 :EIG00006: -3.2149394 -1.7084550 -1.6909547 -0.7846262 -0.6776230 :EIG00011: -0.5201995 -0.5201995 -0.4934124 -0.4851101 -0.4851101 :EIG00016: -0.3928399 -0.2103597 -0.1069141 0.2666734 0.2976754 :EIG00021: 0.3159083 0.3159083 0.3259959 0.3723141 0.3768426 :EIG00026: 0.3768426 0.4290814 0.4290814 0.4425940 0.4425940 :EIG00031: 0.4619249 0.5769313 0.6188048 0.6273601 0.6466741 :EIG00036: 0.6466741 0.6766017 0.7350654 0.7967501 0.8031899 :EIG00041: 0.8315718 0.8315718 0.8619614 0.8716748 0.8716748 :EIG00046: 0.8825107 0.8825107 0.8831955 0.8872381 0.8943845 :EIG00051: 0.8943845 0.9006916 0.9081978 0.9081978 0.9158914 :EIG00056: 0.9167172 0.9396819 0.9668864 0.9878568 1.0270169 :EIG00061: 1.0397972 1.1003367 1.1171174 1.1230012 1.1230012 :EIG00066: 1.1245595 1.1245595 1.2243625 1.2940880 1.2940880 :EIG00071: 1.3088196 1.3895793 1.4491751 1.4491751 1.4969436 :EIG00076: 1.5085754 1.5220749 1.5632319 1.6877925 1.6877925 :EIG00081: 1.7142198 1.7436500 1.7436500 1.9115912 1.9445028 :EIG00086: 1.9445028 1.9654371 1.9940906 1.9940906 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401190 0.445378 2.00000000 :BAN00029: 29 0.408996 0.471229 2.00000000 :BAN00030: 30 0.425514 0.471229 2.00000000 :BAN00031: 31 0.461924 0.545560 2.00000000 :BAN00032: 32 0.519517 0.585545 2.00000000 :BAN00033: 33 0.531985 0.618805 2.00000000 :BAN00034: 34 0.531985 0.638274 1.96838983 :BAN00035: 35 0.581506 0.646674 1.91119883 :BAN00036: 36 0.588719 0.646674 1.83041193 :BAN00037: 37 0.611529 0.737437 0.16848088 :BAN00038: 38 0.611979 0.745811 0.12151854 :BAN00039: 39 0.695846 0.796750 0.00000000 :BAN00040: 40 0.695846 0.820869 0.00000000 :BAN00041: 41 0.812457 0.859448 0.00000000 :BAN00042: 42 0.822458 0.864125 0.00000000 :BAN00043: 43 0.851812 0.871129 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63177 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2598 0.0232 2.0831 4.2594 0.0000 1.3040 1.3228 1.0553 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1823 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.582779 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1132 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987488 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0127 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6823 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261380 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060728 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157085566 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137661481 Ry :2S 001: 2S -59.057982975 Ry :2PP001: 2P* -50.760835056 Ry :2P 001: 2P -49.843353867 Ry :3S 001: 3S -5.723101098 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 332.980 0.000 0.000 -332.980 :1S 002: 1S -152.103567985 Ry :2S 002: 2S -11.727548485 Ry :2PP002: 2P* -8.133372145 Ry :2P 002: 2P -8.066030400 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524692907 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.691 0.000 0.000 -846.691 :1S 004: 1S -2844.649685958 Ry :2S 004: 2S -451.633992489 Ry :2PP004: 2P* -425.848278417 Ry :2P 004: 2P -395.482933985 Ry :3S 004: 3S -95.638930225 Ry :3PP004: 3P* -84.772965843 Ry :3P 004: 3P -78.854484361 Ry :3DD004: 3D* -59.832639079 Ry :3D 004: 3D -58.566481797 Ry :4S 004: 4S -18.344940651 Ry :4PP004: 4P* -14.348138564 Ry :4P 004: 4P -13.090385418 Ry :4DD004: 4D* -6.542007618 Ry :4D 004: 4D -6.323899000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744262 0.000000 14883.043636 14888.787898 :RTO002: 2 12.316268 0.000000 2355.999558 2368.315826 :RTO003: 3 15.203103 0.000000 304.046609 319.249712 :RTO004: 4 321.363753 0.000000 350518.785246 350840.148999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9582999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191907 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000812 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001102 :DIS : CHARGE DISTANCE ( 0.0002936 for atom 1 spin 1) 0.0001390 :BIG check (qbig,qrms,qtot) 0.979D-04 0.117D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79927 DISTAN 0.0002923 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001769 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.227D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9684 Expected 0.1062 Next 0.1043 All 0.9551 :INFO : Bounds 0.671D-01 0.200D+00 0.959D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 2.269 RED 0.968 PRED 0.106 NEXT 0.104 :INFO : DMIXM and Projections 0.671D-01 0.104D+00 :DIRP : |BROYD|= 0.516D-04 |PRATT|= 0.167D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.525D-03 ANGLE= 127.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191919 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.682 0.000 0.000 -22.682 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.882 0.000 0.000 135.882 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 -22.682 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.882 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 -22.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.882000000 partial forces --------- :ITE020: 20. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.76624 *10**21 V / m**2 V20 TOT/SRF= -0.66359 -0.07286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38312 0.00000 0.00000 0.38312 0.00000 0.00000 0.00000 0.38312 0.00000 0.00000 0.38312 0.00000 0.00000 0.00000 -0.76624 0.00000 0.00000 -0.76624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.06991 *10**21 V / m**2 V20 TOT/SRF= -0.92657 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53496 0.00000 0.00000 0.53496 0.00000 0.00000 0.00000 0.53496 0.00000 0.00000 0.53496 0.00000 0.00000 0.00000 -1.06991 0.00000 0.00000 -1.06991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17371 *10**21 V / m**2 V20 TOT/SRF= 1.01646 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58686 0.00000 0.00000 -0.58686 0.00000 0.00000 0.00000 -0.58686 0.00000 0.00000 -0.58686 0.00000 0.00000 0.00000 1.17371 0.00000 0.00000 1.17371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87777E-01 :EFG004: EFG = -0.08008 *10**21 V / m**2 V20 TOT/SRF= -0.06935 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04004 0.00000 0.00000 0.04004 0.00000 0.00000 0.00000 0.04004 0.00000 0.00000 0.04004 0.00000 0.00000 0.00000 -0.08008 0.00000 0.00000 -0.08008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.449 0.000 0.000 310.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.204 0.000 0.000 982.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733177E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132828E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132828E-02 :DEN : DENSITY INTEGRALS = -15950.983691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15854 -0.34499 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417683 -3.2417683 -3.2365090 -3.2365090 -3.2161536 :EIG00006: -3.2149424 -1.7084453 -1.6909453 -0.7846148 -0.6776096 :EIG00011: -0.5201897 -0.5201897 -0.4934046 -0.4851007 -0.4851007 :EIG00016: -0.3928319 -0.2103707 -0.1069247 0.2666791 0.2976873 :EIG00021: 0.3159192 0.3159192 0.3259894 0.3723096 0.3768375 :EIG00026: 0.3768375 0.4290715 0.4290715 0.4426029 0.4426029 :EIG00031: 0.4619140 0.5769266 0.6187951 0.6273566 0.6466674 :EIG00036: 0.6466674 0.6765928 0.7350652 0.7967527 0.8031952 :EIG00041: 0.8315677 0.8315677 0.8619737 0.8716861 0.8716861 :EIG00046: 0.8825200 0.8825200 0.8832055 0.8872467 0.8943946 :EIG00051: 0.8943946 0.9007010 0.9082083 0.9082083 0.9158839 :EIG00056: 0.9167152 0.9396897 0.9668949 0.9878630 1.0270222 :EIG00061: 1.0398060 1.1003344 1.1171203 1.1230006 1.1230006 :EIG00066: 1.1245622 1.1245622 1.2243638 1.2940891 1.2940891 :EIG00071: 1.3088224 1.3895770 1.4491735 1.4491735 1.4969356 :EIG00076: 1.5085673 1.5220703 1.5632359 1.6877904 1.6877904 :EIG00081: 1.7142118 1.7436539 1.7436539 1.9115907 1.9445026 :EIG00086: 1.9445026 1.9654360 1.9940878 1.9940878 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401179 0.445387 2.00000000 :BAN00029: 29 0.408986 0.471223 2.00000000 :BAN00030: 30 0.425519 0.471223 2.00000000 :BAN00031: 31 0.461913 0.545551 2.00000000 :BAN00032: 32 0.519510 0.585541 2.00000000 :BAN00033: 33 0.531978 0.618795 2.00000000 :BAN00034: 34 0.531978 0.638271 1.96838984 :BAN00035: 35 0.581497 0.646667 1.91121034 :BAN00036: 36 0.588714 0.646667 1.83038487 :BAN00037: 37 0.611522 0.737434 0.16848912 :BAN00038: 38 0.611972 0.745809 0.12152582 :BAN00039: 39 0.695839 0.796753 0.00000000 :BAN00040: 40 0.695839 0.820867 0.00000000 :BAN00041: 41 0.812454 0.859460 0.00000000 :BAN00042: 42 0.822462 0.864135 0.00000000 :BAN00043: 43 0.851819 0.871131 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2599 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.581995 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987446 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261466 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441903 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060617 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157056505 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137659708 Ry :2S 001: 2S -59.057982809 Ry :2PP001: 2P* -50.760834611 Ry :2P 001: 2P -49.843353449 Ry :3S 001: 3S -5.723106631 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.095 0.000 0.000 -333.095 :1S 002: 1S -152.103587292 Ry :2S 002: 2S -11.727564392 Ry :2PP002: 2P* -8.133388343 Ry :2P 002: 2P -8.066046584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524682242 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.399 0.000 0.000 -846.399 :1S 004: 1S -2844.649671406 Ry :2S 004: 2S -451.633977955 Ry :2PP004: 2P* -425.848263889 Ry :2P 004: 2P -395.482919456 Ry :3S 004: 3S -95.638915856 Ry :3PP004: 3P* -84.772951460 Ry :3P 004: 3P -78.854470005 Ry :3DD004: 3D* -59.832624673 Ry :3D 004: 3D -58.566467398 Ry :4S 004: 4S -18.344927737 Ry :4PP004: 4P* -14.348125746 Ry :4P 004: 4P -13.090372722 Ry :4DD004: 4D* -6.541995190 Ry :4D 004: 4D -6.323886614 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744286 0.000000 14883.043505 14888.787791 :RTO002: 2 12.316325 0.000000 2355.999589 2368.315913 :RTO003: 3 15.203099 0.000000 304.046618 319.249717 :RTO004: 4 321.363580 0.000000 350518.785085 350840.148665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9583096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191919 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000899 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001013 :DIS : CHARGE DISTANCE ( 0.0002996 for atom 1 spin 1) 0.0001387 :BIG check (qbig,qrms,qtot) 0.999D-04 0.118D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79918 DISTAN 0.0002951 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001804 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.234D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0147 Expected 0.1043 Next 0.0908 All 1.0187 :INFO : Bounds 0.658D-01 0.200D+00 0.110D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 2.345 RED 1.015 PRED 0.104 NEXT 0.091 :INFO : DMIXM and Projections 0.658D-01 0.908D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.171D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.526D-03 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191894 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.646 0.000 0.000 -22.646 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.805 0.000 0.000 135.805 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.646 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.805 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.646000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.805000000 partial forces --------- :ITE021: 21. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55059E+00 :EFG001: EFG = -0.76563 *10**21 V / m**2 V20 TOT/SRF= -0.66305 -0.07285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38281 0.00000 0.00000 0.38281 0.00000 0.00000 0.00000 0.38281 0.00000 0.00000 0.38281 0.00000 0.00000 0.00000 -0.76563 0.00000 0.00000 -0.76563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.06977 *10**21 V / m**2 V20 TOT/SRF= -0.92645 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53489 0.00000 0.00000 0.53489 0.00000 0.00000 0.00000 0.53489 0.00000 0.00000 0.53489 0.00000 0.00000 0.00000 -1.06977 0.00000 0.00000 -1.06977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17372 *10**21 V / m**2 V20 TOT/SRF= 1.01647 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58686 0.00000 0.00000 -0.58686 0.00000 0.00000 0.00000 -0.58686 0.00000 0.00000 -0.58686 0.00000 0.00000 0.00000 1.17372 0.00000 0.00000 1.17372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87773E-01 :EFG004: EFG = -0.07994 *10**21 V / m**2 V20 TOT/SRF= -0.06923 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03997 0.00000 0.00000 0.03997 0.00000 0.00000 0.00000 0.03997 0.00000 0.00000 0.03997 0.00000 0.00000 0.00000 -0.07994 0.00000 0.00000 -0.07994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.402 0.000 0.000 310.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.633 0.000 0.000 982.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733306E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132846E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132846E-02 :DEN : DENSITY INTEGRALS = -15950.983050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15853 -0.34498 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417678 -3.2417678 -3.2365086 -3.2365086 -3.2161567 :EIG00006: -3.2149456 -1.7084500 -1.6909499 -0.7846195 -0.6776150 :EIG00011: -0.5201942 -0.5201942 -0.4934088 -0.4851051 -0.4851051 :EIG00016: -0.3928360 -0.2103661 -0.1069198 0.2666764 0.2976824 :EIG00021: 0.3159149 0.3159149 0.3259916 0.3723107 0.3768389 :EIG00026: 0.3768389 0.4290754 0.4290754 0.4425991 0.4425991 :EIG00031: 0.4619167 0.5769261 0.6187970 0.6273559 0.6466675 :EIG00036: 0.6466675 0.6765941 0.7350649 0.7967502 0.8031925 :EIG00041: 0.8315682 0.8315682 0.8619684 0.8716814 0.8716814 :EIG00046: 0.8825158 0.8825158 0.8832011 0.8872427 0.8943900 :EIG00051: 0.8943900 0.9006966 0.9082038 0.9082038 0.9158854 :EIG00056: 0.9167150 0.9396861 0.9668909 0.9878599 1.0270197 :EIG00061: 1.0398020 1.1003346 1.1171187 1.1230005 1.1230005 :EIG00066: 1.1245605 1.1245605 1.2243621 1.2940884 1.2940884 :EIG00071: 1.3088209 1.3895770 1.4491740 1.4491740 1.4969387 :EIG00076: 1.5085711 1.5220720 1.5632332 1.6877902 1.6877902 :EIG00081: 1.7142139 1.7436517 1.7436517 1.9115901 1.9445026 :EIG00086: 1.9445026 1.9654356 1.9940883 1.9940883 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401183 0.445383 2.00000000 :BAN00029: 29 0.408989 0.471225 2.00000000 :BAN00030: 30 0.425517 0.471225 2.00000000 :BAN00031: 31 0.461916 0.545552 2.00000000 :BAN00032: 32 0.519511 0.585540 2.00000000 :BAN00033: 33 0.531979 0.618797 2.00000000 :BAN00034: 34 0.531979 0.638270 1.96839081 :BAN00035: 35 0.581498 0.646667 1.91120935 :BAN00036: 36 0.588714 0.646667 1.83039474 :BAN00037: 37 0.611522 0.737434 0.16848196 :BAN00038: 38 0.611972 0.745809 0.12152315 :BAN00039: 39 0.695839 0.796750 0.00000000 :BAN00040: 40 0.695839 0.820867 0.00000000 :BAN00041: 41 0.812454 0.859454 0.00000000 :BAN00042: 42 0.822459 0.864130 0.00000000 :BAN00043: 43 0.851816 0.871129 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2599 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0553 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.582914 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987470 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :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: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261424 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441907 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060701 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157148594 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137661918 Ry :2S 001: 2S -59.057986959 Ry :2PP001: 2P* -50.760838600 Ry :2P 001: 2P -49.843357451 Ry :3S 001: 3S -5.723107736 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.066 0.000 0.000 -333.066 :1S 002: 1S -152.103581377 Ry :2S 002: 2S -11.727556914 Ry :2PP002: 2P* -8.133381037 Ry :2P 002: 2P -8.066039272 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524694184 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.827 0.000 0.000 -846.827 :1S 004: 1S -2844.649680104 Ry :2S 004: 2S -451.633985749 Ry :2PP004: 2P* -425.848271911 Ry :2P 004: 2P -395.482927401 Ry :3S 004: 3S -95.638921831 Ry :3PP004: 3P* -84.772957519 Ry :3P 004: 3P -78.854475989 Ry :3DD004: 3D* -59.832630882 Ry :3D 004: 3D -58.566473577 Ry :4S 004: 4S -18.344932863 Ry :4PP004: 4P* -14.348130874 Ry :4P 004: 4P -13.090377835 Ry :4DD004: 4D* -6.542000303 Ry :4D 004: 4D -6.323891723 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744279 0.000000 14883.043544 14888.787823 :RTO002: 2 12.316289 0.000000 2355.999599 2368.315888 :RTO003: 3 15.203107 0.000000 304.046640 319.249747 :RTO004: 4 321.363660 0.000000 350518.785280 350840.148940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9583289 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191090 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191894 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000886 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001098 :DIS : CHARGE DISTANCE ( 0.0002754 for atom 1 spin 1) 0.0001369 :BIG check (qbig,qrms,qtot) 0.918D-04 0.112D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79899 DISTAN 0.0002943 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001761 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9868 Expected 0.0908 Next 0.0999 All 0.9785 :INFO : Bounds 0.673D-01 0.200D+00 0.100D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 2.382 RED 0.987 PRED 0.091 NEXT 0.100 :INFO : DMIXM and Projections 0.673D-01 0.999D-01 :DIRP : |BROYD|= 0.253D-04 |PRATT|= 0.177D-03 ANGLE= 97.7 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.527D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.664 0.000 0.000 -22.664 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.806 0.000 0.000 135.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.664 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.806000000 partial forces --------- :ITE022: 22. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55059E+00 :EFG001: EFG = -0.76707 *10**21 V / m**2 V20 TOT/SRF= -0.66430 -0.07286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38353 0.00000 0.00000 0.38353 0.00000 0.00000 0.00000 0.38353 0.00000 0.00000 0.38353 0.00000 0.00000 0.00000 -0.76707 0.00000 0.00000 -0.76707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.06973 *10**21 V / m**2 V20 TOT/SRF= -0.92641 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53486 0.00000 0.00000 0.53486 0.00000 0.00000 0.00000 0.53486 0.00000 0.00000 0.53486 0.00000 0.00000 0.00000 -1.06973 0.00000 0.00000 -1.06973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17365 *10**21 V / m**2 V20 TOT/SRF= 1.01641 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58682 0.00000 0.00000 -0.58682 0.00000 0.00000 0.00000 -0.58682 0.00000 0.00000 -0.58682 0.00000 0.00000 0.00000 1.17365 0.00000 0.00000 1.17365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87772E-01 :EFG004: EFG = -0.08017 *10**21 V / m**2 V20 TOT/SRF= -0.06943 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04009 0.00000 0.00000 0.04009 0.00000 0.00000 0.00000 0.04009 0.00000 0.00000 0.04009 0.00000 0.00000 0.00000 -0.08017 0.00000 0.00000 -0.08017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.415 0.000 0.000 310.415 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 982.656 0.000 0.000 982.656 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733304E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733304E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132856E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132856E-02 :DEN : DENSITY INTEGRALS = -15950.982815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15853 -0.34498 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417661 -3.2417661 -3.2365068 -3.2365068 -3.2161487 :EIG00006: -3.2149375 -1.7084518 -1.6909517 -0.7846204 -0.6776157 :EIG00011: -0.5201958 -0.5201958 -0.4934102 -0.4851067 -0.4851067 :EIG00016: -0.3928371 -0.2103658 -0.1069194 0.2666759 0.2976817 :EIG00021: 0.3159140 0.3159140 0.3259928 0.3723108 0.3768407 :EIG00026: 0.3768407 0.4290765 0.4290765 0.4425990 0.4425990 :EIG00031: 0.4619175 0.5769306 0.6187977 0.6273599 0.6466714 :EIG00036: 0.6466714 0.6765951 0.7350650 0.7967510 0.8031915 :EIG00041: 0.8315705 0.8315705 0.8619658 0.8716788 0.8716788 :EIG00046: 0.8825135 0.8825135 0.8831988 0.8872407 0.8943876 :EIG00051: 0.8943876 0.9006947 0.9082015 0.9082015 0.9158854 :EIG00056: 0.9167150 0.9396850 0.9668893 0.9878590 1.0270190 :EIG00061: 1.0398006 1.1003354 1.1171187 1.1230001 1.1230001 :EIG00066: 1.1245597 1.1245597 1.2243622 1.2940882 1.2940882 :EIG00071: 1.3088211 1.3895767 1.4491735 1.4491735 1.4969393 :EIG00076: 1.5085716 1.5220725 1.5632326 1.6877906 1.6877906 :EIG00081: 1.7142141 1.7436513 1.7436513 1.9115904 1.9445026 :EIG00086: 1.9445026 1.9654357 1.9940885 1.9940885 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401184 0.445383 2.00000000 :BAN00029: 29 0.408991 0.471226 2.00000000 :BAN00030: 30 0.425517 0.471226 2.00000000 :BAN00031: 31 0.461916 0.545555 2.00000000 :BAN00032: 32 0.519514 0.585545 2.00000000 :BAN00033: 33 0.531982 0.618798 2.00000000 :BAN00034: 34 0.531982 0.638274 1.96838821 :BAN00035: 35 0.581500 0.646671 1.91120637 :BAN00036: 36 0.588717 0.646671 1.83038468 :BAN00037: 37 0.611527 0.737435 0.16849454 :BAN00038: 38 0.611977 0.745809 0.12152621 :BAN00039: 39 0.695842 0.796751 0.00000000 :BAN00040: 40 0.695842 0.820869 0.00000000 :BAN00041: 41 0.812456 0.859452 0.00000000 :BAN00042: 42 0.822459 0.864128 0.00000000 :BAN00043: 43 0.851814 0.871129 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2598 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.580976 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987448 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261434 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060631 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -39.157089527 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137660515 Ry :2S 001: 2S -59.057984019 Ry :2PP001: 2P* -50.760835865 Ry :2P 001: 2P -49.843354698 Ry :3S 001: 3S -5.723103805 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.076 0.000 0.000 -333.076 :1S 002: 1S -152.103581055 Ry :2S 002: 2S -11.727556510 Ry :2PP002: 2P* -8.133380632 Ry :2P 002: 2P -8.066038868 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524691513 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.838 0.000 0.000 -846.838 :1S 004: 1S -2844.649685367 Ry :2S 004: 2S -451.633990704 Ry :2PP004: 2P* -425.848276927 Ry :2P 004: 2P -395.482932395 Ry :3S 004: 3S -95.638926241 Ry :3PP004: 3P* -84.772961959 Ry :3P 004: 3P -78.854480395 Ry :3DD004: 3D* -59.832635368 Ry :3D 004: 3D -58.566478053 Ry :4S 004: 4S -18.344936296 Ry :4PP004: 4P* -14.348134261 Ry :4P 004: 4P -13.090381159 Ry :4DD004: 4D* -6.542003494 Ry :4D 004: 4D -6.323894892 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744267 0.000000 14883.043566 14888.787833 :RTO002: 2 12.316289 0.000000 2355.999598 2368.315887 :RTO003: 3 15.203102 0.000000 304.046632 319.249734 :RTO004: 4 321.363754 0.000000 350518.785419 350840.149173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9583009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657469 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000910 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001143 :DIS : CHARGE DISTANCE ( 0.0003024 for atom 1 spin 1) 0.0001448 :BIG check (qbig,qrms,qtot) 0.101D-03 0.121D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79896 DISTAN 0.0002954 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001817 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0179 Expected 0.0999 Next 0.1032 All 1.0287 :INFO : Bounds 0.654D-01 0.200D+00 0.969D+00 0.654D-01 :DIRM : MEMORY 8/8 RESCALE 2.393 RED 1.018 PRED 0.100 NEXT 0.103 :INFO : DMIXM and Projections 0.654D-01 0.103D+00 :DIRP : |BROYD|= 0.506D-04 |PRATT|= 0.174D-03 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.528D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8658026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191916 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.661 0.000 0.000 -22.661 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.818 0.000 0.000 135.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.661 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.661000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.818000000 partial forces --------- :ITE023: 23. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55059E+00 :EFG001: EFG = -0.76650 *10**21 V / m**2 V20 TOT/SRF= -0.66381 -0.07285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38325 0.00000 0.00000 0.38325 0.00000 0.00000 0.00000 0.38325 0.00000 0.00000 0.38325 0.00000 0.00000 0.00000 -0.76650 0.00000 0.00000 -0.76650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.06968 *10**21 V / m**2 V20 TOT/SRF= -0.92637 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53484 0.00000 0.00000 0.53484 0.00000 0.00000 0.00000 0.53484 0.00000 0.00000 0.53484 0.00000 0.00000 0.00000 -1.06968 0.00000 0.00000 -1.06968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17373 *10**21 V / m**2 V20 TOT/SRF= 1.01648 -0.05380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58687 0.00000 0.00000 -0.58687 0.00000 0.00000 0.00000 -0.58687 0.00000 0.00000 -0.58687 0.00000 0.00000 0.00000 1.17373 0.00000 0.00000 1.17373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87771E-01 :EFG004: EFG = -0.07969 *10**21 V / m**2 V20 TOT/SRF= -0.06901 0.00025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03985 0.00000 0.00000 0.03985 0.00000 0.00000 0.00000 0.03985 0.00000 0.00000 0.03985 0.00000 0.00000 0.00000 -0.07969 0.00000 0.00000 -0.07969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.344 0.000 0.000 310.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.650 0.000 0.000 982.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132843E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132843E-02 :DEN : DENSITY INTEGRALS = -15950.983702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15853 -0.34498 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417640 -3.2417640 -3.2365047 -3.2365047 -3.2161509 :EIG00006: -3.2149397 -1.7084511 -1.6909511 -0.7846205 -0.6776158 :EIG00011: -0.5201954 -0.5201954 -0.4934099 -0.4851064 -0.4851064 :EIG00016: -0.3928368 -0.2103630 -0.1069170 0.2666762 0.2976812 :EIG00021: 0.3159141 0.3159141 0.3259934 0.3723124 0.3768416 :EIG00026: 0.3768416 0.4290787 0.4290787 0.4425993 0.4425993 :EIG00031: 0.4619203 0.5769297 0.6188007 0.6273589 0.6466715 :EIG00036: 0.6466715 0.6765977 0.7350650 0.7967509 0.8031921 :EIG00041: 0.8315709 0.8315709 0.8619684 0.8716813 0.8716813 :EIG00046: 0.8825157 0.8825157 0.8832010 0.8872427 0.8943901 :EIG00051: 0.8943901 0.9006967 0.9082042 0.9082042 0.9158884 :EIG00056: 0.9167158 0.9396847 0.9668916 0.9878593 1.0270203 :EIG00061: 1.0398008 1.1003362 1.1171182 1.1230010 1.1230010 :EIG00066: 1.1245607 1.1245607 1.2243628 1.2940887 1.2940887 :EIG00071: 1.3088211 1.3895778 1.4491747 1.4491747 1.4969412 :EIG00076: 1.5085732 1.5220731 1.5632325 1.6877912 1.6877912 :EIG00081: 1.7142162 1.7436516 1.7436516 1.9115904 1.9445032 :EIG00086: 1.9445032 1.9654363 1.9940892 1.9940892 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401186 0.445383 2.00000000 :BAN00029: 29 0.408993 0.471227 2.00000000 :BAN00030: 30 0.425517 0.471227 2.00000000 :BAN00031: 31 0.461919 0.545556 2.00000000 :BAN00032: 32 0.519514 0.585544 2.00000000 :BAN00033: 33 0.531982 0.618801 2.00000000 :BAN00034: 34 0.531982 0.638273 1.96838988 :BAN00035: 35 0.581502 0.646672 1.91120374 :BAN00036: 36 0.588717 0.646672 1.83039842 :BAN00037: 37 0.611527 0.737436 0.16848599 :BAN00038: 38 0.611976 0.745810 0.12152197 :BAN00039: 39 0.695843 0.796751 0.00000000 :BAN00040: 40 0.695843 0.820869 0.00000000 :BAN00041: 41 0.812457 0.859454 0.00000000 :BAN00042: 42 0.822460 0.864130 0.00000000 :BAN00043: 43 0.851816 0.871131 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2599 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1823 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.582089 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987512 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261428 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441912 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157036357 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137653611 Ry :2S 001: 2S -59.057980508 Ry :2PP001: 2P* -50.760831904 Ry :2P 001: 2P -49.843350777 Ry :3S 001: 3S -5.723103154 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.024 0.000 0.000 -333.024 :1S 002: 1S -152.103577224 Ry :2S 002: 2S -11.727552166 Ry :2PP002: 2P* -8.133376342 Ry :2P 002: 2P -8.066034577 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524698150 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.855 0.000 0.000 -846.855 :1S 004: 1S -2844.649674359 Ry :2S 004: 2S -451.633980437 Ry :2PP004: 2P* -425.848266494 Ry :2P 004: 2P -395.482922021 Ry :3S 004: 3S -95.638917744 Ry :3PP004: 3P* -84.772953366 Ry :3P 004: 3P -78.854471916 Ry :3DD004: 3D* -59.832626607 Ry :3D 004: 3D -58.566469328 Ry :4S 004: 4S -18.344931198 Ry :4PP004: 4P* -14.348129314 Ry :4P 004: 4P -13.090376422 Ry :4DD004: 4D* -6.541999163 Ry :4D 004: 4D -6.323890631 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744273 0.000000 14883.043494 14888.787767 :RTO002: 2 12.316268 0.000000 2355.999602 2368.315871 :RTO003: 3 15.203108 0.000000 304.046650 319.249758 :RTO004: 4 321.363625 0.000000 350518.784973 350840.148597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9583050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191099 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8658026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191916 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000772 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000886 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001151 :DIS : CHARGE DISTANCE ( 0.0002943 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.981D-04 0.119D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79902 DISTAN 0.0002946 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001782 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.248D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9890 Expected 0.1032 Next 0.1023 All 0.9827 :INFO : Bounds 0.666D-01 0.200D+00 0.977D+00 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 2.484 RED 0.989 PRED 0.103 NEXT 0.102 :INFO : DMIXM and Projections 0.666D-01 0.102D+00 :DIRP : |BROYD|= 0.745D-04 |PRATT|= 0.183D-03 ANGLE= 112.8 DEGREES :DIRB : |BROYD|= 0.311D-03 |PRATT|= 0.530D-03 ANGLE= 114.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6347153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.680 0.000 0.000 -22.680 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.795 0.000 0.000 135.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.680 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.795000000 partial forces --------- :ITE024: 24. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55059E+00 :EFG001: EFG = -0.76781 *10**21 V / m**2 V20 TOT/SRF= -0.66494 -0.07286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38390 0.00000 0.00000 0.38390 0.00000 0.00000 0.00000 0.38390 0.00000 0.00000 0.38390 0.00000 0.00000 0.00000 -0.76781 0.00000 0.00000 -0.76781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33885E+00 :EFG002: EFG = -1.07000 *10**21 V / m**2 V20 TOT/SRF= -0.92665 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53500 0.00000 0.00000 0.53500 0.00000 0.00000 0.00000 0.53500 0.00000 0.00000 0.53500 0.00000 0.00000 0.00000 -1.07000 0.00000 0.00000 -1.07000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64858E+00 :EFG003: EFG = 1.17355 *10**21 V / m**2 V20 TOT/SRF= 1.01632 -0.05380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58677 0.00000 0.00000 -0.58677 0.00000 0.00000 0.00000 -0.58677 0.00000 0.00000 -0.58677 0.00000 0.00000 0.00000 1.17355 0.00000 0.00000 1.17355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87772E-01 :EFG004: EFG = -0.08028 *10**21 V / m**2 V20 TOT/SRF= -0.06953 0.00024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04014 0.00000 0.00000 0.04014 0.00000 0.00000 0.00000 0.04014 0.00000 0.00000 0.04014 0.00000 0.00000 0.00000 -0.08028 0.00000 0.00000 -0.08028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 310.337 0.000 0.000 310.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 981.999 0.000 0.000 981.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2842345E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6733295E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132826E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132826E-02 :DEN : DENSITY INTEGRALS = -15950.984084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20755 -0.34498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63508 0.20755 -0.84263 v5,v5c,v5x -1.15853 -0.34498 -0.81355 :VZERY:v0,v0c,v0x -0.76616 0.00000 -0.76616 v5,v5c,v5x -0.76616 0.00000 -0.76616 :VZERX:v0,v0c,v0x 0.35610 0.99917 -0.64307 v5,v5c,v5x 0.35610 0.99917 -0.64307 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417671 -3.2417671 -3.2365078 -3.2365078 -3.2161471 :EIG00006: -3.2149360 -1.7084488 -1.6909487 -0.7846199 -0.6776151 :EIG00011: -0.5201938 -0.5201938 -0.4934074 -0.4851047 -0.4851047 :EIG00016: -0.3928344 -0.2103646 -0.1069195 0.2666763 0.2976820 :EIG00021: 0.3159145 0.3159145 0.3259928 0.3723116 0.3768411 :EIG00026: 0.3768411 0.4290771 0.4290771 0.4425999 0.4425999 :EIG00031: 0.4619178 0.5769314 0.6187972 0.6273603 0.6466724 :EIG00036: 0.6466724 0.6765945 0.7350651 0.7967522 0.8031937 :EIG00041: 0.8315705 0.8315705 0.8619711 0.8716838 0.8716838 :EIG00046: 0.8825183 0.8825183 0.8832036 0.8872452 0.8943931 :EIG00051: 0.8943931 0.9006993 0.9082067 0.9082067 0.9158861 :EIG00056: 0.9167161 0.9396853 0.9668942 0.9878603 1.0270222 :EIG00061: 1.0398019 1.1003365 1.1171187 1.1230012 1.1230012 :EIG00066: 1.1245618 1.1245618 1.2243631 1.2940890 1.2940890 :EIG00071: 1.3088220 1.3895775 1.4491740 1.4491740 1.4969391 :EIG00076: 1.5085715 1.5220725 1.5632333 1.6877916 1.6877916 :EIG00081: 1.7142159 1.7436516 1.7436516 1.9115907 1.9445023 :EIG00086: 1.9445023 1.9654371 1.9940892 1.9940892 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401185 0.445383 2.00000000 :BAN00029: 29 0.408991 0.471227 2.00000000 :BAN00030: 30 0.425517 0.471227 2.00000000 :BAN00031: 31 0.461917 0.545555 2.00000000 :BAN00032: 32 0.519515 0.585546 2.00000000 :BAN00033: 33 0.531983 0.618797 2.00000000 :BAN00034: 34 0.531983 0.638274 1.96838650 :BAN00035: 35 0.581500 0.646672 1.91120353 :BAN00036: 36 0.588718 0.646672 1.83038590 :BAN00037: 37 0.611528 0.737436 0.16849733 :BAN00038: 38 0.611977 0.745810 0.12152675 :BAN00039: 39 0.695842 0.796752 0.00000000 :BAN00040: 40 0.695842 0.820869 0.00000000 :BAN00041: 41 0.812457 0.859457 0.00000000 :BAN00042: 42 0.822462 0.864133 0.00000000 :BAN00043: 43 0.851818 0.871132 0.00000000 Energy to separate low and high energystates: 0.18713 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63176 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.959860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2598 0.0232 2.0831 4.2594 0.0000 1.3040 1.3229 1.0554 2.5777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0542 -3.1933 0.0775 -0.1260 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3224 0.2881 0.4099 6.1824 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.580190 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3902 0.0013 -1.4790 0.0004 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.987415 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4932 0.0471 0.0133 1.4807 3.0126 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6822 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3108 0.3757 0.0160 0.3913 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.261465 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441909 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1616 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.060800 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157029158 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137672113 Ry :2S 001: 2S -59.057990519 Ry :2PP001: 2P* -50.760843056 Ry :2P 001: 2P -49.843361826 Ry :3S 001: 3S -5.723104118 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 333.010 0.000 0.000 -333.010 :1S 002: 1S -152.103575349 Ry :2S 002: 2S -11.727555438 Ry :2PP002: 2P* -8.133379161 Ry :2P 002: 2P -8.066037414 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524680054 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.226 0.000 0.000 -846.226 :1S 004: 1S -2844.649660613 Ry :2S 004: 2S -451.633969729 Ry :2PP004: 2P* -425.848255157 Ry :2P 004: 2P -395.482910907 Ry :3S 004: 3S -95.638911679 Ry :3PP004: 3P* -84.772947083 Ry :3P 004: 3P -78.854465830 Ry :3DD004: 3D* -59.832619974 Ry :3D 004: 3D -58.566462771 Ry :4S 004: 4S -18.344927478 Ry :4PP004: 4P* -14.348125594 Ry :4P 004: 4P -13.090372741 Ry :4DD004: 4D* -6.541995533 Ry :4D 004: 4D -6.323887015 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744253 0.000000 14883.043730 14888.787983 :RTO002: 2 12.316296 0.000000 2355.999561 2368.315857 :RTO003: 3 15.203090 0.000000 304.046603 319.249692 :RTO004: 4 321.363518 0.000000 350518.784392 350840.147909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6248727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9582965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191079 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4391073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6347153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000694 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000969 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001071 :DIS : CHARGE DISTANCE ( 0.0003046 for atom 1 spin 1) 0.0001445 :BIG check (qbig,qrms,qtot) 0.102D-03 0.122D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79907 DISTAN 0.0002986 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0001829 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.260D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0200 Expected 0.1023 Next 0.5345 All 1.0246 :INFO : Bounds 0.650D-01 0.200D+00 0.187D+00 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 2.605 RED 1.020 PRED 0.102 NEXT 0.534 :INFO : DMIXM and Projections 0.650D-01 0.534D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.190D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.424D-02 |PRATT|= 0.533D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8658030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192085 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.673 0.000 0.000 -22.673 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.773 0.000 0.000 135.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.673 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.773000000 partial forces --------- :ITE025: 25. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55066E+00 :EFG001: EFG = -0.71824 *10**21 V / m**2 V20 TOT/SRF= -0.62201 -0.07252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.35912 0.00000 0.00000 0.35912 0.00000 0.00000 0.00000 0.35912 0.00000 0.00000 0.35912 0.00000 0.00000 0.00000 -0.71824 0.00000 0.00000 -0.71824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33889E+00 :EFG002: EFG = -1.06773 *10**21 V / m**2 V20 TOT/SRF= -0.92468 -0.04010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53386 0.00000 0.00000 0.53386 0.00000 0.00000 0.00000 0.53386 0.00000 0.00000 0.53386 0.00000 0.00000 0.00000 -1.06773 0.00000 0.00000 -1.06773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64854E+00 :EFG003: EFG = 1.17717 *10**21 V / m**2 V20 TOT/SRF= 1.01946 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58859 0.00000 0.00000 -0.58859 0.00000 0.00000 0.00000 -0.58859 0.00000 0.00000 -0.58859 0.00000 0.00000 0.00000 1.17717 0.00000 0.00000 1.17717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87757E-01 :EFG004: EFG = -0.06877 *10**21 V / m**2 V20 TOT/SRF= -0.05955 0.00023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03438 0.00000 0.00000 0.03438 0.00000 0.00000 0.00000 0.03438 0.00000 0.00000 0.03438 0.00000 0.00000 0.00000 -0.06877 0.00000 0.00000 -0.06877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 308.605 0.000 0.000 308.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 982.774 0.000 0.000 982.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2846330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2846330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732407E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132569E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132569E-02 :DEN : DENSITY INTEGRALS = -15950.985371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20751 -0.34480 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63511 0.20751 -0.84262 v5,v5c,v5x -1.15839 -0.34480 -0.81359 :VZERY:v0,v0c,v0x -0.76615 0.00000 -0.76615 v5,v5c,v5x -0.76615 0.00000 -0.76615 :VZERX:v0,v0c,v0x 0.35610 0.99919 -0.64309 v5,v5c,v5x 0.35610 0.99919 -0.64309 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417097 -3.2417097 -3.2364507 -3.2364507 -3.2163124 :EIG00006: -3.2151015 -1.7084603 -1.6909588 -0.7846552 -0.6776633 :EIG00011: -0.5202105 -0.5202105 -0.4934184 -0.4851192 -0.4851192 :EIG00016: -0.3928515 -0.2103135 -0.1068831 0.2666625 0.2976371 :EIG00021: 0.3158803 0.3158803 0.3259924 0.3723482 0.3768314 :EIG00026: 0.3768314 0.4291066 0.4291066 0.4425621 0.4425621 :EIG00031: 0.4620067 0.5768569 0.6188895 0.6272868 0.6466374 :EIG00036: 0.6466374 0.6766798 0.7350606 0.7967221 0.8031842 :EIG00041: 0.8315428 0.8315428 0.8619637 0.8716804 0.8716804 :EIG00046: 0.8825182 0.8825182 0.8832029 0.8872420 0.8943933 :EIG00051: 0.8943933 0.9006929 0.9082028 0.9082028 0.9159607 :EIG00056: 0.9167303 0.9396676 0.9668852 0.9878441 1.0270061 :EIG00061: 1.0397818 1.1003343 1.1170922 1.1230141 1.1230141 :EIG00066: 1.1245661 1.1245661 1.2243553 1.2940833 1.2940833 :EIG00071: 1.3087986 1.3896040 1.4491914 1.4491914 1.4969770 :EIG00076: 1.5085981 1.5220766 1.5632233 1.6878025 1.6878025 :EIG00081: 1.7142661 1.7436408 1.7436408 1.9115906 1.9444977 :EIG00086: 1.9444977 1.9654403 1.9941033 1.9941033 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401220 0.445353 2.00000000 :BAN00029: 29 0.409026 0.471255 2.00000000 :BAN00030: 30 0.425502 0.471255 2.00000000 :BAN00031: 31 0.462006 0.545589 2.00000000 :BAN00032: 32 0.519504 0.585466 2.00000000 :BAN00033: 33 0.531951 0.618889 2.00000000 :BAN00034: 34 0.531951 0.638206 1.96846342 :BAN00035: 35 0.581543 0.646637 1.91113113 :BAN00036: 36 0.588684 0.646637 1.83097074 :BAN00037: 37 0.611477 0.737423 0.16808642 :BAN00038: 38 0.611927 0.745815 0.12134830 :BAN00039: 39 0.695860 0.796722 0.00000000 :BAN00040: 40 0.695860 0.820843 0.00000000 :BAN00041: 41 0.812432 0.859451 0.00000000 :BAN00042: 42 0.822442 0.864127 0.00000000 :BAN00043: 43 0.851809 0.871140 0.00000000 Energy to separate low and high energystates: 0.18716 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63172 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2601 0.0232 2.0831 4.2593 0.0000 1.3048 1.3224 1.0549 2.5782 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1769 6.0542 -3.1933 0.0775 -0.1259 0.0050 -0.1606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3225 0.2881 0.4099 6.1826 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.642367 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1132 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3905 0.0013 -1.4789 0.0004 -2.0353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.989579 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4933 0.0471 0.0133 1.4807 3.0128 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6823 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3109 0.3757 0.0160 0.3912 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.260703 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441837 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0057 0.3762 0.1615 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3557 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.064204 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -39.157686364 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137663421 Ry :2S 001: 2S -59.058007717 Ry :2PP001: 2P* -50.760857101 Ry :2P 001: 2P -49.843376144 Ry :3S 001: 3S -5.723124191 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 331.626 0.000 0.000 -331.626 :1S 002: 1S -152.103550611 Ry :2S 002: 2S -11.727521414 Ry :2PP002: 2P* -8.133345925 Ry :2P 002: 2P -8.066004143 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524761584 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 846.679 0.000 0.000 -846.679 :1S 004: 1S -2844.649626207 Ry :2S 004: 2S -451.633935663 Ry :2PP004: 2P* -425.848220686 Ry :2P 004: 2P -395.482876560 Ry :3S 004: 3S -95.638885060 Ry :3PP004: 3P* -84.772920066 Ry :3P 004: 3P -78.854439316 Ry :3DD004: 3D* -59.832592090 Ry :3D 004: 3D -58.566435050 Ry :4S 004: 4S -18.344917641 Ry :4PP004: 4P* -14.348116580 Ry :4P 004: 4P -13.090364864 Ry :4DD004: 4D* -6.541989615 Ry :4D 004: 4D -6.323881443 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744393 0.000000 14883.043657 14888.788050 :RTO002: 2 12.316179 0.000000 2355.999644 2368.315823 :RTO003: 3 15.203178 0.000000 304.046685 319.249862 :RTO004: 4 321.362316 0.000000 350518.782385 350840.144701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6244703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8656608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191790 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6349054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8658030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192085 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000406 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000823 :DIS : CHARGE DISTANCE ( 0.0001544 for atom 1 spin 1) 0.0001001 :BIG check (qbig,qrms,qtot) 0.515D-04 0.770D-04 0.100D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79723 DISTAN 0.0001594 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0000940 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.260D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5238 Expected 0.5345 Next 0.9378 All 0.5163 :INFO : Bounds 0.126D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 2.600 RED 0.524 PRED 0.534 NEXT 0.938 :INFO : DMIXM and Projections 0.107D+00 0.938D+00 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.166D-03 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.575D-03 |PRATT|= 0.452D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192037 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 23.021 0.000 0.000 -23.021 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 136.095 0.000 0.000 136.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -23.021 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 136.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -23.021000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 136.095000000 partial forces --------- :ITE026: 26. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55063E+00 :EFG001: EFG = -0.72195 *10**21 V / m**2 V20 TOT/SRF= -0.62523 -0.07255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.36097 0.00000 0.00000 0.36097 0.00000 0.00000 0.00000 0.36097 0.00000 0.00000 0.36097 0.00000 0.00000 0.00000 -0.72195 0.00000 0.00000 -0.72195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33887E+00 :EFG002: EFG = -1.06693 *10**21 V / m**2 V20 TOT/SRF= -0.92399 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53347 0.00000 0.00000 0.53347 0.00000 0.00000 0.00000 0.53347 0.00000 0.00000 0.53347 0.00000 0.00000 0.00000 -1.06693 0.00000 0.00000 -1.06693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64856E+00 :EFG003: EFG = 1.17802 *10**21 V / m**2 V20 TOT/SRF= 1.02020 -0.05381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58901 0.00000 0.00000 -0.58901 0.00000 0.00000 0.00000 -0.58901 0.00000 0.00000 -0.58901 0.00000 0.00000 0.00000 1.17802 0.00000 0.00000 1.17802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87772E-01 :EFG004: EFG = -0.06799 *10**21 V / m**2 V20 TOT/SRF= -0.05888 0.00024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03400 0.00000 0.00000 0.03400 0.00000 0.00000 0.00000 0.03400 0.00000 0.00000 0.03400 0.00000 0.00000 0.00000 -0.06799 0.00000 0.00000 -0.06799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 308.690 0.000 0.000 308.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 981.987 0.000 0.000 981.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2847004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732415E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132543E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132543E-02 :DEN : DENSITY INTEGRALS = -15950.985309 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20753 -0.34483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63509 0.20753 -0.84262 v5,v5c,v5x -1.15841 -0.34483 -0.81358 :VZERY:v0,v0c,v0x -0.76615 0.00000 -0.76615 v5,v5c,v5x -0.76615 0.00000 -0.76615 :VZERX:v0,v0c,v0x 0.35610 0.99919 -0.64309 v5,v5c,v5x 0.35610 0.99919 -0.64309 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417319 -3.2417319 -3.2364729 -3.2364729 -3.2163252 :EIG00006: -3.2151143 -1.7084455 -1.6909443 -0.7846419 -0.6776487 :EIG00011: -0.5201951 -0.5201951 -0.4934067 -0.4851041 -0.4851041 :EIG00016: -0.3928410 -0.2103318 -0.1069003 0.2666673 0.2976509 :EIG00021: 0.3158932 0.3158932 0.3259792 0.3723366 0.3768201 :EIG00026: 0.3768201 0.4290891 0.4290891 0.4425707 0.4425707 :EIG00031: 0.4619811 0.5768444 0.6188653 0.6272759 0.6466202 :EIG00036: 0.6466202 0.6766551 0.7350580 0.7967246 0.8031916 :EIG00041: 0.8315325 0.8315325 0.8619798 0.8716955 0.8716955 :EIG00046: 0.8825303 0.8825303 0.8832165 0.8872525 0.8944061 :EIG00051: 0.8944061 0.9007038 0.9082162 0.9082162 0.9159439 :EIG00056: 0.9167266 0.9396803 0.9668950 0.9878523 1.0270117 :EIG00061: 1.0397955 1.1003291 1.1170940 1.1230116 1.1230116 :EIG00066: 1.1245694 1.1245694 1.2243554 1.2940831 1.2940831 :EIG00071: 1.3088018 1.3895990 1.4491876 1.4491876 1.4969620 :EIG00076: 1.5085855 1.5220661 1.5632288 1.6877970 1.6877970 :EIG00081: 1.7142524 1.7436447 1.7436447 1.9115882 1.9444955 :EIG00086: 1.9444955 1.9654375 1.9940983 1.9940983 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401200 0.445362 2.00000000 :BAN00029: 29 0.409006 0.471243 2.00000000 :BAN00030: 30 0.425505 0.471243 2.00000000 :BAN00031: 31 0.461980 0.545568 2.00000000 :BAN00032: 32 0.519486 0.585453 2.00000000 :BAN00033: 33 0.531935 0.618865 2.00000000 :BAN00034: 34 0.531935 0.638195 1.96846195 :BAN00035: 35 0.581522 0.646620 1.91115729 :BAN00036: 36 0.588669 0.646620 1.83092721 :BAN00037: 37 0.611460 0.737414 0.16809481 :BAN00038: 38 0.611909 0.745808 0.12135874 :BAN00039: 39 0.695839 0.796725 0.00000000 :BAN00040: 40 0.695839 0.820836 0.00000000 :BAN00041: 41 0.812424 0.859466 0.00000000 :BAN00042: 42 0.822446 0.864139 0.00000000 :BAN00043: 43 0.851818 0.871141 0.00000000 Energy to separate low and high energystates: 0.18714 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63171 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2603 0.0232 2.0831 4.2594 0.0000 1.3048 1.3224 1.0549 2.5782 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1769 6.0542 -3.1933 0.0775 -0.1259 0.0050 -0.1607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2384 0.3225 0.2881 0.4099 6.1829 0.5263 0.0181 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.640636 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1132 1.6343 0.1055 0.0113 0.5518 1.0824 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3905 0.0013 -1.4789 0.0004 -2.0353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6207 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.989694 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8606 4.4933 0.0471 0.0133 1.4807 3.0128 0.0000 0.0044 0.0136 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6823 0.1824 -0.5626 0.0310 -0.6389 0.0093 -0.6721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3872 4.3109 0.3757 0.0160 0.3912 0.0039 0.3868 :VZZ003: EFG INSIDE SPHERE 3 = 1.260718 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441811 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3762 0.1615 1.6692 3.3365 0.0000 0.0453 0.0472 0.0935 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6821 4.7208 -0.4991 0.0206 -0.5401 0.0063 -0.5679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3556 0.3708 0.1553 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.063809 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -39.157962317 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137683940 Ry :2S 001: 2S -59.058024938 Ry :2PP001: 2P* -50.760874682 Ry :2P 001: 2P -49.843393693 Ry :3S 001: 3S -5.723142858 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 331.644 0.000 0.000 -331.644 :1S 002: 1S -152.103581159 Ry :2S 002: 2S -11.727548037 Ry :2PP002: 2P* -8.133372829 Ry :2P 002: 2P -8.066031029 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524746352 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 845.969 0.000 0.000 -845.969 :1S 004: 1S -2844.649616089 Ry :2S 004: 2S -451.633924963 Ry :2PP004: 2P* -425.848210107 Ry :2P 004: 2P -395.482865938 Ry :3S 004: 3S -95.638873163 Ry :3PP004: 3P* -84.772908232 Ry :3P 004: 3P -78.854427410 Ry :3DD004: 3D* -59.832580365 Ry :3D 004: 3D -58.566423301 Ry :4S 004: 4S -18.344903861 Ry :4PP004: 4P* -14.348102731 Ry :4P 004: 4P -13.090350913 Ry :4DD004: 4D* -6.541975491 Ry :4D 004: 4D -6.323867288 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744445 0.000000 14883.043644 14888.788089 :RTO002: 2 12.316264 0.000000 2355.999684 2368.315948 :RTO003: 3 15.203184 0.000000 304.046674 319.249859 :RTO004: 4 321.362109 0.000000 350518.782654 350840.144763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6243790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9586614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8656673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6349274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192037 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000720 :DIS : CHARGE DISTANCE ( 0.0001661 for atom 1 spin 1) 0.0000975 :BIG check (qbig,qrms,qtot) 0.554D-04 0.757D-04 0.975D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79697 DISTAN 0.0001373 :CHARG: CLM CHARGE TOTAL 6.14449 DISTAN 0.0000858 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.261D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.8877 Expected 0.9378 Next 0.6273 All 0.9065 :INFO : Bounds 0.118D+00 0.200D+00 0.159D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 2.609 RED 0.888 PRED 0.938 NEXT 0.627 :INFO : DMIXM and Projections 0.118D+00 0.627D+00 :DIRP : |BROYD|= 0.998D-03 |PRATT|= 0.158D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.452D-03 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657485 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.954 0.000 0.000 -22.954 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 136.018 0.000 0.000 136.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.954 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 136.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 136.018000000 partial forces --------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.73944 *10**21 V / m**2 V20 TOT/SRF= -0.64038 -0.07262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 -0.73944 0.00000 0.00000 -0.73944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33884E+00 :EFG002: EFG = -1.06371 *10**21 V / m**2 V20 TOT/SRF= -0.92120 -0.03998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 -1.06371 0.00000 0.00000 -1.06371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.64859E+00 :EFG003: EFG = 1.18120 *10**21 V / m**2 V20 TOT/SRF= 1.02295 -0.05380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 1.18120 0.00000 0.00000 1.18120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.87796E-01 :EFG004: EFG = -0.06494 *10**21 V / m**2 V20 TOT/SRF= -0.05624 0.00028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 -0.06494 0.00000 0.00000 -0.06494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 308.679 0.000 0.000 308.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 980.532 0.000 0.000 980.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132499E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132499E-02 :DEN : DENSITY INTEGRALS = -15950.984518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20756 -0.34487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63505 0.20756 -0.84261 v5,v5c,v5x -1.15844 -0.34487 -0.81357 :VZERY:v0,v0c,v0x -0.76615 0.00000 -0.76615 v5,v5c,v5x -0.76615 0.00000 -0.76615 :VZERX:v0,v0c,v0x 0.35609 0.99919 -0.64310 v5,v5c,v5x 0.35609 0.99919 -0.64310 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2417479 -3.2417479 -3.2364886 -3.2364886 -3.2162958 :EIG00006: -3.2150848 -1.7084252 -1.6909242 -0.7846283 -0.6776349 :EIG00011: -0.5201721 -0.5201721 -0.4933926 -0.4850812 -0.4850812 :EIG00016: -0.3928303 -0.2103667 -0.1069317 0.2666683 0.2976654 :EIG00021: 0.3159076 0.3159076 0.3259573 0.3723139 0.3768098 :EIG00026: 0.3768098 0.4290631 0.4290631 0.4425808 0.4425808 :EIG00031: 0.4619452 0.5768499 0.6188380 0.6272802 0.6466163 :EIG00036: 0.6466163 0.6766267 0.7350489 0.7967370 0.8032011 :EIG00041: 0.8315300 0.8315300 0.8619986 0.8717135 0.8717135 :EIG00046: 0.8825419 0.8825419 0.8832321 0.8872614 0.8944185 :EIG00051: 0.8944185 0.9007141 0.9082326 0.9082326 0.9159201 :EIG00056: 0.9167188 0.9397003 0.9669067 0.9878621 1.0270175 :EIG00061: 1.0398164 1.1003247 1.1170918 1.1230028 1.1230028 :EIG00066: 1.1245707 1.1245707 1.2243548 1.2940795 1.2940795 :EIG00071: 1.3088081 1.3895860 1.4491768 1.4491768 1.4969391 :EIG00076: 1.5085638 1.5220436 1.5632339 1.6877871 1.6877871 :EIG00081: 1.7142257 1.7436478 1.7436478 1.9115840 1.9444902 :EIG00086: 1.9444902 1.9654306 1.9940889 1.9940889 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401173 0.445367 2.00000000 :BAN00029: 29 0.408979 0.471216 2.00000000 :BAN00030: 30 0.425505 0.471216 2.00000000 :BAN00031: 31 0.461944 0.545546 2.00000000 :BAN00032: 32 0.519475 0.585459 2.00000000 :BAN00033: 33 0.531929 0.618838 2.00000000 :BAN00034: 34 0.531929 0.638197 1.96844961 :BAN00035: 35 0.581503 0.646616 1.91117639 :BAN00036: 36 0.588665 0.646616 1.83082551 :BAN00037: 37 0.611461 0.737408 0.16817068 :BAN00038: 38 0.611910 0.745797 0.12137780 :BAN00039: 39 0.695825 0.796737 0.00000000 :BAN00040: 40 0.695825 0.820837 0.00000000 :BAN00041: 41 0.812422 0.859484 0.00000000 :BAN00042: 42 0.822458 0.864154 0.00000000 :BAN00043: 43 0.851831 0.871143 0.00000000 Energy to separate low and high energystates: 0.18712 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.960115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2601 0.0232 2.0831 4.2594 0.0000 1.3046 1.3225 1.0550 2.5780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0901 -0.1770 6.0543 -3.1933 0.0774 -0.1260 0.0050 -0.1605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2385 0.3224 0.2882 0.4099 6.1826 0.5263 0.0182 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.627998 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.866667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0112 0.5518 1.0825 0.0000 0.0186 0.0253 0.0257 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0513 -0.1390 0.0136 -0.3905 0.0014 -1.4842 0.0004 -2.0399 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3912 1.6208 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.990393 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4934 0.0471 0.0133 1.4807 3.0127 0.0000 0.0043 0.0137 0.0060 0.0231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8552 -0.6823 0.1825 -0.5625 0.0311 -0.6388 0.0093 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3877 4.3109 0.3757 0.0160 0.3912 0.0040 0.3866 :VZZ003: EFG INSIDE SPHERE 3 = 1.260580 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3762 0.1616 1.6691 3.3364 0.0000 0.0452 0.0472 0.0936 0.1902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8438 -1.6820 4.7207 -0.4991 0.0206 -0.5401 0.0063 -0.5677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3556 0.3708 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.062760 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157999125 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137673906 Ry :2S 001: 2S -59.058007224 Ry :2PP001: 2P* -50.760857624 Ry :2P 001: 2P -49.843376580 Ry :3S 001: 3S -5.723141162 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 331.494 0.000 0.000 -331.494 :1S 002: 1S -152.103652822 Ry :2S 002: 2S -11.727605562 Ry :2PP002: 2P* -8.133431374 Ry :2P 002: 2P -8.066089516 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524740095 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 844.640 0.000 0.000 -844.640 :1S 004: 1S -2844.649629408 Ry :2S 004: 2S -451.633933998 Ry :2PP004: 2P* -425.848220028 Ry :2P 004: 2P -395.482875542 Ry :3S 004: 3S -95.638874372 Ry :3PP004: 3P* -84.772909840 Ry :3P 004: 3P -78.854428587 Ry :3DD004: 3D* -59.832582639 Ry :3D 004: 3D -58.566425428 Ry :4S 004: 4S -18.344894607 Ry :4PP004: 4P* -14.348093067 Ry :4P 004: 4P -13.090340660 Ry :4DD004: 4D* -6.541964113 Ry :4D 004: 4D -6.323855718 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.744535 0.000000 14883.043312 14888.787846 :RTO002: 2 12.316444 0.000000 2355.999821 2368.316266 :RTO003: 3 15.203241 0.000000 304.046661 319.249902 :RTO004: 4 321.362115 0.000000 350518.784283 350840.146398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6244625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4389850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98940 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6349521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000738 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000822 :DIS : CHARGE DISTANCE ( 0.0000911 for atom 1 spin 1) 0.0000676 :BIG check (qbig,qrms,qtot) 0.304D-04 0.513D-04 0.676D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.79612 DISTAN 0.0000921 :CHARG: CLM CHARGE TOTAL 6.14450 DISTAN 0.0000441 :REDuction and DMIX in Broyd: 1.0999 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6349549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9585694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.8657484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4390189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.141812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 22.815 0.000 0.000 -22.815 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 135.892 0.000 0.000 135.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -22.815 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 135.892 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -22.815000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 135.892000000 partial forces