------- FeO.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28511E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1257054E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1257054E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1134544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1134544E-02 :DEN : DENSITY INTEGRALS = -1145.705870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99308 -1.99308 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02953 -1.99308 -1.03645 v5,v5c,v5x -3.02953 -1.99308 -1.03645 :VZERY:v0,v0c,v0x -0.76209 0.00000 -0.76209 v5,v5c,v5x -0.76209 0.00000 -0.76209 :VZERX:v0,v0c,v0x -0.76209 0.00000 -0.76209 v5,v5c,v5x -0.76209 0.00000 -0.76209 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3874722 -3.3874722 -3.3874722 -0.9613913 0.2873416 :EIG00006: 0.2873416 0.2873416 0.3932970 0.3932970 0.3932970 :EIG00011: 0.4354331 0.4354331 0.5650154 1.6380291 1.8457452 :EIG00016: 1.8457452 1.8457452 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.390394 -3.387472 2.00000000 :BAN00003: 3 -3.389299 -3.387472 2.00000000 :BAN00004: 4 -0.961391 -0.863096 2.00000000 :BAN00005: 5 -0.078991 0.287342 2.00000000 :BAN00006: 6 0.054898 0.287342 2.00000000 :BAN00007: 7 0.108538 0.287342 2.00000000 :BAN00008: 8 0.302270 0.469810 2.00000000 :BAN00009: 9 0.393297 0.489495 2.00000000 :BAN00010: 10 0.393297 0.495743 1.79346851 :BAN00011: 11 0.435433 0.649432 0.17940261 :BAN00012: 12 0.435433 0.649432 0.02712887 :BAN00013: 13 0.565015 1.137622 0.00000000 :BAN00014: 14 1.160199 1.638029 0.00000000 :BAN00015: 15 1.214083 1.845745 0.00000000 :BAN00016: 16 1.457572 1.863929 0.00000000 :BAN00017: 17 1.640541 1.989270 0.00000000 Energy to separate low and high energystates: -0.12899 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99374 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.477055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1954 6.1816 6.0613 0.0311 0.0000 0.0000 0.0000 2.1709 3.8903 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9082 5.9946 -3.3782 0.0270 -0.8730 0.0037 -0.8813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1738 0.1467 0.1870 0.1290 6.0343 0.4620 0.0274 0.1706 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.101228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7657 4.2790 0.0432 0.0099 0.0000 0.0000 0.0000 0.0198 0.0234 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7076 -0.8838 0.0030 -2.3493 0.0011 -3.0651 0.0005 -3.2209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3389 4.2760 0.1199 0.0421 0.4173 0.0094 0.4468 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.459586 :SUM : SUM OF EIGENVALUES = -18.339699652 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.262126177 Ry :2S 001: 2S -59.163959608 Ry :2PP001: 2P* -50.867874352 Ry :2P 001: 2P -49.950317819 Ry :3S 001: 3S -5.878391394 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.684569890 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.393661 0.000000 15302.067488 15306.461149 :RTO002: 2 14.954573 0.000000 304.057212 319.011785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8812905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4741255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1012282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.45664 0.98675 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5638409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3665984 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0695608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0854420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0249721 :DIS : CHARGE DISTANCE ( 0.0854420 for atom 1 spin 1) 0.0552071 :BIG check (qbig,qrms,qtot) 0.285D-01 0.445D-01 0.552D-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 3.34705 DISTAN 0.0206406 :CHARG: CLM CHARGE TOTAL 2.64761 DISTAN 0.0195596 :REDuction and DMIX in Broyd: 0.9955 0.1991 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5603610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3692866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0703525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.560684 ------- FeO.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28441E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48295E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1256429E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1256429E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1135526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1135526E-02 :DEN : DENSITY INTEGRALS = -1145.761318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98850 -1.98850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02424 -1.98850 -1.03574 v5,v5c,v5x -3.02424 -1.98850 -1.03574 :VZERY:v0,v0c,v0x -0.76155 0.00000 -0.76155 v5,v5c,v5x -0.76155 0.00000 -0.76155 :VZERX:v0,v0c,v0x -0.76155 0.00000 -0.76155 v5,v5c,v5x -0.76155 0.00000 -0.76155 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856030 -3.3856030 -3.3856030 -0.9618688 0.2868857 :EIG00006: 0.2868857 0.2868857 0.3944810 0.3944810 0.3944810 :EIG00011: 0.4367743 0.4367743 0.5646468 1.6373481 1.8458130 :EIG00016: 1.8458130 1.8458130 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.388531 -3.385603 2.00000000 :BAN00003: 3 -3.387434 -3.385603 2.00000000 :BAN00004: 4 -0.961869 -0.863556 2.00000000 :BAN00005: 5 -0.079345 0.286886 2.00000000 :BAN00006: 6 0.054522 0.286886 2.00000000 :BAN00007: 7 0.108322 0.286886 2.00000000 :BAN00008: 8 0.303117 0.471218 2.00000000 :BAN00009: 9 0.394481 0.490925 2.00000000 :BAN00010: 10 0.394481 0.496945 1.79126315 :BAN00011: 11 0.436774 0.650471 0.18121987 :BAN00012: 12 0.436774 0.650471 0.02751697 :BAN00013: 13 0.564647 1.137447 0.00000000 :BAN00014: 14 1.160013 1.637348 0.00000000 :BAN00015: 15 1.213804 1.845813 0.00000000 :BAN00016: 16 1.457330 1.863851 0.00000000 :BAN00017: 17 1.640287 1.989148 0.00000000 Energy to separate low and high energystates: -0.12934 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99516 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.486311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1948 6.1815 6.0713 0.0310 0.0000 0.0000 0.0000 2.1740 3.8973 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9086 5.9946 -3.3763 0.0269 -0.8734 0.0037 -0.8817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1732 0.1474 0.1870 0.1289 6.0444 0.4628 0.0273 0.1710 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.093608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7653 4.2715 0.0434 0.0099 0.0000 0.0000 0.0000 0.0199 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7076 -0.8843 0.0030 -2.3496 0.0011 -3.0640 0.0005 -3.2194 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0577 0.3427 4.2685 0.1197 0.0423 0.4178 0.0094 0.4479 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.461983 :SUM : SUM OF EIGENVALUES = -18.319886276 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258464150 Ry :2S 001: 2S -59.160499187 Ry :2PP001: 2P* -50.864366520 Ry :2P 001: 2P -49.946814612 Ry :3S 001: 3S -5.876398471 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.684545980 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.380540 0.000000 15302.033194 15306.413735 :RTO002: 2 14.948207 0.000000 304.056759 319.004966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8820514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4833774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0936082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.45904 0.98668 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5603610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3692866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0703525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0898571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0184313 :DIS : CHARGE DISTANCE ( 0.0898571 for atom 1 spin 1) 0.0541442 :BIG check (qbig,qrms,qtot) 0.300D-01 0.459D-01 0.541D-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 3.33940 DISTAN 0.0205819 :CHARG: CLM CHARGE TOTAL 2.64770 DISTAN 0.0199602 :REDuction and DMIX in Broyd: 0.9974 0.1995 :INFO : Dynamic rescale 0.270D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 1.0089 Expected 1.0000 Next 0.9688 All 1.0176 :INFO : Bounds 0.246D-01 0.200D+00 0.103D+00 0.246D-01 :DIRM : MEMORY 1/8 RESCALE 2.700 RED 1.009 PRED 1.000 NEXT 0.969 :INFO : DMIXM and Projections 0.246D-01 0.969D+00 :DIRP : |BROYD|= 0.161D-01 |PRATT|= 0.793D-02 ANGLE= 180.0 DEGREES :DIRB : |BROYD|= 0.467D-01 |PRATT|= 0.231D-01 ANGLE= 179.9 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5671905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3636239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0691857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.557011 ------- FeO.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28576E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48477E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1258174E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1258174E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1132973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1132973E-02 :DEN : DENSITY INTEGRALS = -1145.647949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99749 -1.99749 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.03463 -1.99749 -1.03714 v5,v5c,v5x -3.03463 -1.99749 -1.03714 :VZERY:v0,v0c,v0x -0.76261 0.00000 -0.76261 v5,v5c,v5x -0.76261 0.00000 -0.76261 :VZERX:v0,v0c,v0x -0.76261 0.00000 -0.76261 v5,v5c,v5x -0.76261 0.00000 -0.76261 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3895647 -3.3895647 -3.3895647 -0.9606982 0.2880553 :EIG00006: 0.2880553 0.2880553 0.3919382 0.3919382 0.3919382 :EIG00011: 0.4339115 0.4339115 0.5654398 1.6386855 1.8456280 :EIG00016: 1.8456280 1.8456280 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392479 -3.389565 2.00000000 :BAN00003: 3 -3.391387 -3.389565 2.00000000 :BAN00004: 4 -0.960698 -0.862384 2.00000000 :BAN00005: 5 -0.078545 0.288055 2.00000000 :BAN00006: 6 0.055407 0.288055 2.00000000 :BAN00007: 7 0.108889 0.288055 2.00000000 :BAN00008: 8 0.301273 0.468214 2.00000000 :BAN00009: 9 0.391938 0.487879 2.00000000 :BAN00010: 10 0.391938 0.494409 1.79595238 :BAN00011: 11 0.433911 0.648360 0.17737653 :BAN00012: 12 0.433911 0.648360 0.02667108 :BAN00013: 13 0.565440 1.137841 0.00000000 :BAN00014: 14 1.160450 1.638686 0.00000000 :BAN00015: 15 1.214443 1.845628 0.00000000 :BAN00016: 16 1.457815 1.863954 0.00000000 :BAN00017: 17 1.640816 1.989371 0.00000000 Energy to separate low and high energystates: -0.12854 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99215 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.500972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1821 6.0842 0.0313 0.0000 0.0000 0.0000 2.1842 3.9000 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9074 5.9947 -3.3803 0.0270 -0.8723 0.0037 -0.8806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1443 0.1874 0.1289 6.0572 0.4605 0.0276 0.1728 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.125174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7657 4.3030 0.0431 0.0099 0.0000 0.0000 0.0000 0.0198 0.0234 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7075 -0.8831 0.0030 -2.3483 0.0011 -3.0660 0.0005 -3.2224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.3363 4.3000 0.1205 0.0420 0.4157 0.0094 0.4457 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.511458 :SUM : SUM OF EIGENVALUES = -18.341947019 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.266011248 Ry :2S 001: 2S -59.167670950 Ry :2PP001: 2P* -50.871629990 Ry :2P 001: 2P -49.954069098 Ry :3S 001: 3S -5.880612602 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683980508 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.398420 0.000000 15302.102488 15306.500908 :RTO002: 2 14.954731 0.000000 304.057356 319.012087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8853008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4980464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1251739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.50852 0.98526 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5671905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3636239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0691857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1073686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0442447 :DIS : CHARGE DISTANCE ( 0.1073686 for atom 1 spin 1) 0.0758066 :BIG check (qbig,qrms,qtot) 0.358D-01 0.581D-01 0.758D-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 3.35455 DISTAN 0.0278975 :CHARG: CLM CHARGE TOTAL 2.64754 DISTAN 0.0256248 :REDuction and DMIX in Broyd: 0.9593 0.1919 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.3201 Expected 0.9688 Next 0.0554 All 1.2924 :INFO : Bounds 0.190D-01 0.200D+00 0.180D+01 0.190D-01 :DIRM : MEMORY 2/8 RESCALE 2.680 RED 1.320 PRED 0.969 NEXT 0.055 :INFO : DMIXM and Projections 0.190D-01 0.554D-01 :DIRP : |BROYD|= 0.526D-02 |PRATT|= 0.826D-02 ANGLE= 172.0 DEGREES :DIRB : |BROYD|= 0.187D-01 |PRATT|= 0.231D-01 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5697273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3632425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0670302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545983 ------- FeO.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28639E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48509E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1256806E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1256806E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1134748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1134748E-02 :DEN : DENSITY INTEGRALS = -1145.629936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.00084 -2.00084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.03844 -2.00084 -1.03760 v5,v5c,v5x -3.03844 -2.00084 -1.03760 :VZERY:v0,v0c,v0x -0.76300 0.00000 -0.76300 v5,v5c,v5x -0.76300 0.00000 -0.76300 :VZERX:v0,v0c,v0x -0.76300 0.00000 -0.76300 v5,v5c,v5x -0.76300 0.00000 -0.76300 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3896374 -3.3896374 -3.3896374 -0.9613062 0.2872620 :EIG00006: 0.2872620 0.2872620 0.3920320 0.3920320 0.3920320 :EIG00011: 0.4339472 0.4339472 0.5654289 1.6391751 1.8458252 :EIG00016: 1.8458252 1.8458252 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392550 -3.389637 2.00000000 :BAN00003: 3 -3.391459 -3.389637 2.00000000 :BAN00004: 4 -0.961306 -0.863152 2.00000000 :BAN00005: 5 -0.078721 0.287262 2.00000000 :BAN00006: 6 0.055077 0.287262 2.00000000 :BAN00007: 7 0.108456 0.287262 2.00000000 :BAN00008: 8 0.301436 0.468246 2.00000000 :BAN00009: 9 0.392032 0.487893 2.00000000 :BAN00010: 10 0.392032 0.494322 1.79525023 :BAN00011: 11 0.433947 0.647972 0.17795485 :BAN00012: 12 0.433947 0.647972 0.02679491 :BAN00013: 13 0.565429 1.137772 0.00000000 :BAN00014: 14 1.160305 1.639175 0.00000000 :BAN00015: 15 1.214285 1.845825 0.00000000 :BAN00016: 16 1.457960 1.864234 0.00000000 :BAN00017: 17 1.640888 1.989551 0.00000000 Energy to separate low and high energystates: -0.12872 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99214 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.246190 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1946 6.1810 5.8321 0.0309 0.0000 0.0000 0.0000 2.1812 3.6509 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9081 5.9947 -3.3804 0.0270 -0.8730 0.0037 -0.8813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1730 0.1385 0.1864 0.1279 5.8051 0.4624 0.0272 0.1696 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.090353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7653 4.2702 0.0419 0.0095 0.0000 0.0000 0.0000 0.0197 0.0222 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7079 -0.8838 0.0030 -2.3504 0.0011 -3.0669 0.0005 -3.2228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0575 0.3334 4.2672 0.1184 0.0408 0.4185 0.0090 0.4466 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.189241 :SUM : SUM OF EIGENVALUES = -18.475063874 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.266930486 Ry :2S 001: 2S -59.168407132 Ry :2PP001: 2P* -50.872398619 Ry :2P 001: 2P -49.954834684 Ry :3S 001: 3S -5.880720923 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.686483354 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.372986 0.000000 15302.116512 15306.489498 :RTO002: 2 14.953870 0.000000 304.058816 319.012686 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8526865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2432658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0903526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.18630 0.99455 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5697273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3632425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0670302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0934601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0184404 :DIS : CHARGE DISTANCE ( 0.0934601 for atom 1 spin 1) 0.0559503 :BIG check (qbig,qrms,qtot) 0.312D-01 0.476D-01 0.560D-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 3.35953 DISTAN 0.0161605 :CHARG: CLM CHARGE TOTAL 2.64747 DISTAN 0.0210234 :REDuction and DMIX in Broyd: 0.9941 0.1988 :INFO : Dynamic rescale 0.278D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7102 Expected 0.0554 Next 0.1004 All 0.7918 :INFO : Bounds 0.240D-01 0.200D+00 0.996D+00 0.240D-01 :DIRM : MEMORY 3/8 RESCALE 2.777 RED 0.710 PRED 0.055 NEXT 0.100 :INFO : DMIXM and Projections 0.240D-01 0.100D+00 :DIRP : |BROYD|= 0.213D-01 |PRATT|= 0.626D-02 ANGLE= 167.5 DEGREES :DIRB : |BROYD|= 0.581D-01 |PRATT|= 0.232D-01 ANGLE= 145.3 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5607345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3697854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0694801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.674220 ------- FeO.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28454E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48289E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1255212E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1255212E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1137454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1137454E-02 :DEN : DENSITY INTEGRALS = -1145.765604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98896 -1.98896 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02478 -1.98896 -1.03582 v5,v5c,v5x -3.02478 -1.98896 -1.03582 :VZERY:v0,v0c,v0x -0.76161 0.00000 -0.76161 v5,v5c,v5x -0.76161 0.00000 -0.76161 :VZERX:v0,v0c,v0x -0.76161 0.00000 -0.76161 v5,v5c,v5x -0.76161 0.00000 -0.76161 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851821 -3.3851821 -3.3851821 -0.9623061 0.2863589 :EIG00006: 0.2863589 0.2863589 0.3948134 0.3948134 0.3948134 :EIG00011: 0.4371198 0.4371198 0.5645383 1.6374174 1.8459166 :EIG00016: 1.8459166 1.8459166 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.388111 -3.385182 2.00000000 :BAN00003: 3 -3.387014 -3.385182 2.00000000 :BAN00004: 4 -0.962306 -0.864070 2.00000000 :BAN00005: 5 -0.079533 0.286359 2.00000000 :BAN00006: 6 0.054250 0.286359 2.00000000 :BAN00007: 7 0.108037 0.286359 2.00000000 :BAN00008: 8 0.303401 0.471575 2.00000000 :BAN00009: 9 0.394813 0.491279 2.00000000 :BAN00010: 10 0.394813 0.497190 1.79027176 :BAN00011: 11 0.437120 0.650527 0.18204969 :BAN00012: 12 0.437120 0.650527 0.02767854 :BAN00013: 13 0.564538 1.137358 0.00000000 :BAN00014: 14 1.159882 1.637417 0.00000000 :BAN00015: 15 1.213644 1.845917 0.00000000 :BAN00016: 16 1.457332 1.863964 0.00000000 :BAN00017: 17 1.640249 1.989197 0.00000000 Energy to separate low and high energystates: -0.12953 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99550 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.499642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1947 6.1815 6.0847 0.0310 0.0000 0.0000 0.0000 2.1785 3.9063 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9091 5.9945 -3.3759 0.0269 -0.8739 0.0037 -0.8822 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1731 0.1409 0.1870 0.1282 6.0578 0.4631 0.0273 0.1713 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.107855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7655 4.2854 0.0435 0.0099 0.0000 0.0000 0.0000 0.0199 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7078 -0.8848 0.0030 -2.3508 0.0011 -3.0642 0.0005 -3.2193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0577 0.3361 4.2824 0.1196 0.0424 0.4183 0.0094 0.4483 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.492202 :SUM : SUM OF EIGENVALUES = -18.309223817 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258025282 Ry :2S 001: 2S -59.160024395 Ry :2PP001: 2P* -50.863895884 Ry :2P 001: 2P -49.946343625 Ry :3S 001: 3S -5.875965412 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.685838813 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.377848 0.000000 15302.031753 15306.409601 :RTO002: 2 14.952417 0.000000 304.057409 319.009826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8846934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4967077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1078548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.48926 0.98581 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5607345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3697854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0694801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0998057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0302588 :DIS : CHARGE DISTANCE ( 0.0998057 for atom 1 spin 1) 0.0650322 :BIG check (qbig,qrms,qtot) 0.333D-01 0.521D-01 0.650D-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 3.34000 DISTAN 0.0245182 :CHARG: CLM CHARGE TOTAL 2.64767 DISTAN 0.0226531 :REDuction and DMIX in Broyd: 0.9780 0.1956 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.3158 Expected 0.1004 Next 0.0183 All 1.1149 :INFO : Bounds 0.215D-01 0.200D+00 0.547D+01 0.215D-01 :DIRM : MEMORY 4/8 RESCALE 2.751 RED 1.316 PRED 0.100 NEXT 0.018 :INFO : DMIXM and Projections 0.215D-01 0.183D-01 :DIRP : |BROYD|= 0.524D-02 |PRATT|= 0.844D-02 ANGLE= 170.0 DEGREES :DIRB : |BROYD|= 0.206D-01 |PRATT|= 0.231D-01 ANGLE= 121.0 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5632334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3696808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0670858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.547702 ------- FeO.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28517E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48315E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253172E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253172E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140410E-02 :DEN : DENSITY INTEGRALS = -1145.748614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99223 -1.99223 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02853 -1.99223 -1.03630 v5,v5c,v5x -3.02853 -1.99223 -1.03630 :VZERY:v0,v0c,v0x -0.76200 0.00000 -0.76200 v5,v5c,v5x -0.76200 0.00000 -0.76200 :VZERX:v0,v0c,v0x -0.76200 0.00000 -0.76200 v5,v5c,v5x -0.76200 0.00000 -0.76200 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851157 -3.3851157 -3.3851157 -0.9630731 0.2853807 :EIG00006: 0.2853807 0.2853807 0.3950094 0.3950094 0.3950094 :EIG00011: 0.4372658 0.4372658 0.5644702 1.6378957 1.8461214 :EIG00016: 1.8461214 1.8461214 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.388044 -3.385116 2.00000000 :BAN00003: 3 -3.386947 -3.385116 2.00000000 :BAN00004: 4 -0.963073 -0.865018 2.00000000 :BAN00005: 5 -0.079792 0.285381 2.00000000 :BAN00006: 6 0.053811 0.285381 2.00000000 :BAN00007: 7 0.107493 0.285381 2.00000000 :BAN00008: 8 0.303646 0.471721 2.00000000 :BAN00009: 9 0.395009 0.491405 2.00000000 :BAN00010: 10 0.395009 0.497178 1.78902804 :BAN00011: 11 0.437266 0.650159 0.18310750 :BAN00012: 12 0.437266 0.650159 0.02786446 :BAN00013: 13 0.564470 1.137242 0.00000000 :BAN00014: 14 1.159677 1.637896 0.00000000 :BAN00015: 15 1.213413 1.846121 0.00000000 :BAN00016: 16 1.457455 1.864258 0.00000000 :BAN00017: 17 1.640286 1.989367 0.00000000 Energy to separate low and high energystates: -0.12979 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99562 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.495528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1942 6.1808 6.0819 0.0310 0.0000 0.0000 0.0000 2.1727 3.9092 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9100 5.9945 -3.3759 0.0268 -0.8749 0.0037 -0.8832 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1726 0.1468 0.1863 0.1279 6.0551 0.4631 0.0273 0.1717 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.094067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7656 4.2716 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7083 -0.8857 0.0030 -2.3533 0.0011 -3.0652 0.0005 -3.2197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0574 0.3431 4.2686 0.1197 0.0423 0.4185 0.0094 0.4485 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.468464 :SUM : SUM OF EIGENVALUES = -18.318006138 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258843967 Ry :2S 001: 2S -59.160629550 Ry :2PP001: 2P* -50.864537701 Ry :2P 001: 2P -49.946982026 Ry :3S 001: 3S -5.875929884 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.688736924 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.364293 0.000000 15302.045747 15306.410041 :RTO002: 2 14.958390 0.000000 304.059033 319.017423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8788574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4925943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0940668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.46552 0.98649 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5632334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3696808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0670858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0979341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0212486 :DIS : CHARGE DISTANCE ( 0.0979341 for atom 1 spin 1) 0.0595913 :BIG check (qbig,qrms,qtot) 0.326D-01 0.501D-01 0.596D-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 3.34484 DISTAN 0.0219740 :CHARG: CLM CHARGE TOTAL 2.64759 DISTAN 0.0220289 :REDuction and DMIX in Broyd: 0.9876 0.1975 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.9351 Expected 0.0183 Next 0.0148 All 0.9627 :INFO : Bounds 0.224D-01 0.200D+00 0.676D+01 0.224D-01 :DIRM : MEMORY 5/8 RESCALE 2.752 RED 0.935 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.224D-01 0.148D-01 :DIRP : |BROYD|= 0.428D-03 |PRATT|= 0.786D-02 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.754D-02 |PRATT|= 0.231D-01 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5632397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3689482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0678121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551904 ------- FeO.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28512E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48329E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1254243E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1254243E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1138809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1138809E-02 :DEN : DENSITY INTEGRALS = -1145.738870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99224 -1.99224 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02854 -1.99224 -1.03630 v5,v5c,v5x -3.02854 -1.99224 -1.03630 :VZERY:v0,v0c,v0x -0.76200 0.00000 -0.76200 v5,v5c,v5x -0.76200 0.00000 -0.76200 :VZERX:v0,v0c,v0x -0.76200 0.00000 -0.76200 v5,v5c,v5x -0.76200 0.00000 -0.76200 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3856954 -3.3856954 -3.3856954 -0.9626356 0.2858957 :EIG00006: 0.2858957 0.2858957 0.3945798 0.3945798 0.3945798 :EIG00011: 0.4368095 0.4368095 0.5645986 1.6378978 1.8460138 :EIG00016: 1.8460138 1.8460138 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.388622 -3.385695 2.00000000 :BAN00003: 3 -3.387526 -3.385695 2.00000000 :BAN00004: 4 -0.962636 -0.864514 2.00000000 :BAN00005: 5 -0.079592 0.285896 2.00000000 :BAN00006: 6 0.054089 0.285896 2.00000000 :BAN00007: 7 0.107767 0.285896 2.00000000 :BAN00008: 8 0.303295 0.471246 2.00000000 :BAN00009: 9 0.394580 0.490931 2.00000000 :BAN00010: 10 0.394580 0.496826 1.79023736 :BAN00011: 11 0.436810 0.649994 0.18208799 :BAN00012: 12 0.436810 0.649994 0.02767466 :BAN00013: 13 0.564599 1.137332 0.00000000 :BAN00014: 14 1.159806 1.637898 0.00000000 :BAN00015: 15 1.213579 1.846014 0.00000000 :BAN00016: 16 1.457470 1.864157 0.00000000 :BAN00017: 17 1.640339 1.989329 0.00000000 Energy to separate low and high energystates: -0.12959 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99515 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.501048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1943 6.1810 6.0872 0.0310 0.0000 0.0000 0.0000 2.1740 3.9131 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9095 5.9945 -3.3765 0.0269 -0.8744 0.0037 -0.8827 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1727 0.1481 0.1864 0.1266 6.0603 0.4628 0.0273 0.1736 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.087395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7655 4.2651 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7081 -0.8852 0.0030 -2.3522 0.0011 -3.0651 0.0005 -3.2200 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0574 0.3442 4.2621 0.1202 0.0422 0.4176 0.0094 0.4488 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.467072 :SUM : SUM OF EIGENVALUES = -18.319322927 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.259604078 Ry :2S 001: 2S -59.161411917 Ry :2PP001: 2P* -50.865319865 Ry :2P 001: 2P -49.947764150 Ry :3S 001: 3S -5.876532980 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.687601697 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.367722 0.000000 15302.050326 15306.418048 :RTO002: 2 14.955653 0.000000 304.058526 319.014179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8786167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4981156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0873949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.46413 0.98653 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5632397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3689482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0678121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1032223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0153503 :DIS : CHARGE DISTANCE ( 0.1032223 for atom 1 spin 1) 0.0592863 :BIG check (qbig,qrms,qtot) 0.344D-01 0.522D-01 0.593D-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 3.34505 DISTAN 0.0219374 :CHARG: CLM CHARGE TOTAL 2.64760 DISTAN 0.0230013 :REDuction and DMIX in Broyd: 0.9882 0.1976 :INFO : Dynamic rescale 0.276D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.0215 Expected 0.0148 Next 0.0124 All 1.0389 :INFO : Bounds 0.215D-01 0.200D+00 0.809D+01 0.215D-01 :DIRM : MEMORY 6/8 RESCALE 2.762 RED 1.021 PRED 0.015 NEXT 0.012 :INFO : DMIXM and Projections 0.215D-01 0.124D-01 :DIRP : |BROYD|= 0.888D-03 |PRATT|= 0.758D-02 ANGLE= 100.7 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.232D-01 ANGLE= 69.5 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5634259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3699450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0666291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.550191 ------- FeO.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28525E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48310E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253019E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253019E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140157E-02 :DEN : DENSITY INTEGRALS = -1145.751489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99259 -1.99259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02888 -1.99259 -1.03630 v5,v5c,v5x -3.02888 -1.99259 -1.03630 :VZERY:v0,v0c,v0x -0.76203 0.00000 -0.76203 v5,v5c,v5x -0.76203 0.00000 -0.76203 :VZERX:v0,v0c,v0x -0.76203 0.00000 -0.76203 v5,v5c,v5x -0.76203 0.00000 -0.76203 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3848941 -3.3848941 -3.3848941 -0.9632336 0.2851870 :EIG00006: 0.2851870 0.2851870 0.3951915 0.3951915 0.3951915 :EIG00011: 0.4374487 0.4374487 0.5644532 1.6379441 1.8461956 :EIG00016: 1.8461956 1.8461956 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.387823 -3.384894 2.00000000 :BAN00003: 3 -3.386726 -3.384894 2.00000000 :BAN00004: 4 -0.963234 -0.865210 2.00000000 :BAN00005: 5 -0.079846 0.285187 2.00000000 :BAN00006: 6 0.053723 0.285187 2.00000000 :BAN00007: 7 0.107401 0.285187 2.00000000 :BAN00008: 8 0.303804 0.471915 2.00000000 :BAN00009: 9 0.395192 0.491598 2.00000000 :BAN00010: 10 0.395192 0.497324 1.78851086 :BAN00011: 11 0.437449 0.650220 0.18354673 :BAN00012: 12 0.437449 0.650220 0.02794240 :BAN00013: 13 0.564453 1.137235 0.00000000 :BAN00014: 14 1.159653 1.637944 0.00000000 :BAN00015: 15 1.213377 1.846196 0.00000000 :BAN00016: 16 1.457484 1.864331 0.00000000 :BAN00017: 17 1.640299 1.989418 0.00000000 Energy to separate low and high energystates: -0.12985 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99581 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.507387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1946 6.1809 6.0931 0.0311 0.0000 0.0000 0.0000 2.1793 3.9137 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0215 -0.9101 5.9945 -3.3757 0.0268 -0.8751 0.0037 -0.8834 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1731 0.1413 0.1864 0.1269 6.0662 0.4635 0.0275 0.1730 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.109142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7661 4.2861 0.0435 0.0099 0.0000 0.0000 0.0000 0.0198 0.0237 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7083 -0.8859 0.0030 -2.3538 0.0011 -3.0652 0.0005 -3.2196 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0577 0.3371 4.2831 0.1201 0.0424 0.4187 0.0094 0.4492 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.499061 :SUM : SUM OF EIGENVALUES = -18.307974624 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258693222 Ry :2S 001: 2S -59.160421520 Ry :2PP001: 2P* -50.864336794 Ry :2P 001: 2P -49.946780488 Ry :3S 001: 3S -5.875702597 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.689144501 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.374879 0.000000 15302.046047 15306.420927 :RTO002: 2 14.964757 0.000000 304.059132 319.023889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8825199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5044535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1091418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.49612 0.98562 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5634259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3699450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0666291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1066222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0336344 :DIS : CHARGE DISTANCE ( 0.1066222 for atom 1 spin 1) 0.0701283 :BIG check (qbig,qrms,qtot) 0.355D-01 0.559D-01 0.701D-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 3.34524 DISTAN 0.0258896 :CHARG: CLM CHARGE TOTAL 2.64760 DISTAN 0.0244924 :REDuction and DMIX in Broyd: 0.9691 0.1938 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.1240 Expected 0.0124 Next 0.0130 All 1.0777 :INFO : Bounds 0.200D-01 0.200D+00 0.770D+01 0.200D-01 :DIRM : MEMORY 7/8 RESCALE 2.752 RED 1.124 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.200D-01 0.130D-01 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.827D-02 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.231D-01 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5627228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3695593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0677179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543183 ------- FeO.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28502E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48314E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253342E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1253342E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140662E-02 :DEN : DENSITY INTEGRALS = -1145.750124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.99146 -1.99146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02772 -1.99146 -1.03625 v5,v5c,v5x -3.02772 -1.99146 -1.03625 :VZERY:v0,v0c,v0x -0.76191 0.00000 -0.76191 v5,v5c,v5x -0.76191 0.00000 -0.76191 :VZERX:v0,v0c,v0x -0.76191 0.00000 -0.76191 v5,v5c,v5x -0.76191 0.00000 -0.76191 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852285 -3.3852285 -3.3852285 -0.9628891 0.2856109 :EIG00006: 0.2856109 0.2856109 0.3948894 0.3948894 0.3948894 :EIG00011: 0.4371575 0.4371575 0.5644778 1.6377916 1.8460467 :EIG00016: 1.8460467 1.8460467 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.388157 -3.385228 2.00000000 :BAN00003: 3 -3.387060 -3.385228 2.00000000 :BAN00004: 4 -0.962889 -0.864792 2.00000000 :BAN00005: 5 -0.079737 0.285611 2.00000000 :BAN00006: 6 0.053911 0.285611 2.00000000 :BAN00007: 7 0.107611 0.285611 2.00000000 :BAN00008: 8 0.303529 0.471604 2.00000000 :BAN00009: 9 0.394889 0.491291 2.00000000 :BAN00010: 10 0.394889 0.497107 1.78947089 :BAN00011: 11 0.437157 0.650185 0.18273088 :BAN00012: 12 0.437157 0.650185 0.02779823 :BAN00013: 13 0.564478 1.137252 0.00000000 :BAN00014: 14 1.159709 1.637792 0.00000000 :BAN00015: 15 1.213455 1.846047 0.00000000 :BAN00016: 16 1.457412 1.864170 0.00000000 :BAN00017: 17 1.640263 1.989308 0.00000000 Energy to separate low and high energystates: -0.12974 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99551 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.354581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1943 6.1808 5.9410 0.0309 0.0000 0.0000 0.0000 2.1764 3.7646 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9098 5.9945 -3.3760 0.0269 -0.8747 0.0037 -0.8829 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1727 0.1373 0.1863 0.1263 5.9141 0.4645 0.0272 0.1708 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.090074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7656 4.2686 0.0428 0.0097 0.0000 0.0000 0.0000 0.0198 0.0229 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7082 -0.8855 0.0030 -2.3527 0.0011 -3.0650 0.0005 -3.2197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0574 0.3343 4.2656 0.1187 0.0416 0.4199 0.0092 0.4495 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.310205 :SUM : SUM OF EIGENVALUES = -18.386361381 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258726021 Ry :2S 001: 2S -59.160596548 Ry :2PP001: 2P* -50.864492275 Ry :2P 001: 2P -49.946937733 Ry :3S 001: 3S -5.876039570 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.688158184 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.366501 0.000000 15302.042606 15306.409107 :RTO002: 2 14.956756 0.000000 304.058821 319.015577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8655380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.3516477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0900740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.30726 0.99104 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5627228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3695593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0677179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0140713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0176452 :DIS : CHARGE DISTANCE ( 0.0176452 for atom 2 spin 1) 0.0158582 :BIG check (qbig,qrms,qtot) 0.588D-02 0.113D-01 0.159D-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 3.34386 DISTAN 0.0012930 :CHARG: CLM CHARGE TOTAL 2.64759 DISTAN 0.0056680 :REDuction and DMIX in Broyd: 1.0688 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.1674 Expected 0.0130 Next 0.2613 All 0.2156 :INFO : Bounds 0.400D-01 0.200D+00 0.383D+00 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 2.879 RED 0.167 PRED 0.013 NEXT 0.261 :INFO : DMIXM and Projections 0.400D-01 0.261D+00 :DIRP : |BROYD|= 0.107D-01 |PRATT|= 0.864D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.314D-01 |PRATT|= 0.100D-01 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5586079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3733174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0680747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.620262 ------- FeO.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28422E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48199E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1250306E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1250306E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1146447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1146447E-02 :DEN : DENSITY INTEGRALS = -1145.818519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98581 -1.98581 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.02134 -1.98581 -1.03553 v5,v5c,v5x -3.02134 -1.98581 -1.03553 :VZERY:v0,v0c,v0x -0.76127 0.00000 -0.76127 v5,v5c,v5x -0.76127 0.00000 -0.76127 :VZERX:v0,v0c,v0x -0.76127 0.00000 -0.76127 v5,v5c,v5x -0.76127 0.00000 -0.76127 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4025 E(BOTTOM)= -3.495 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.040 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3826676 -3.3826676 -3.3826676 -0.9638930 0.2845536 :EIG00006: 0.2845536 0.2845536 0.3965382 0.3965382 0.3965382 :EIG00011: 0.4390213 0.4390213 0.5638778 1.6369703 1.8458045 :EIG00016: 1.8458045 1.8458045 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.385605 -3.382668 2.00000000 :BAN00003: 3 -3.384504 -3.382668 2.00000000 :BAN00004: 4 -0.963893 -0.865820 2.00000000 :BAN00005: 5 -0.080379 0.284554 2.00000000 :BAN00006: 6 0.053166 0.284554 2.00000000 :BAN00007: 7 0.107049 0.284554 2.00000000 :BAN00008: 8 0.304730 0.473546 2.00000000 :BAN00009: 9 0.396538 0.493256 2.00000000 :BAN00010: 10 0.396538 0.498705 1.78532801 :BAN00011: 11 0.439021 0.651436 0.18624985 :BAN00012: 12 0.439021 0.651436 0.02842214 :BAN00013: 13 0.563878 1.136900 0.00000000 :BAN00014: 14 1.159296 1.636970 0.00000000 :BAN00015: 15 1.212896 1.845804 0.00000000 :BAN00016: 16 1.457049 1.864039 0.00000000 :BAN00017: 17 1.639825 1.988887 0.00000000 Energy to separate low and high energystates: -0.13038 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99746 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.498186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1943 6.1811 6.0841 0.0310 0.0000 0.0000 0.0000 2.1760 3.9081 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0215 -0.9108 5.9944 -3.3735 0.0268 -0.8757 0.0037 -0.8840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1727 0.1387 0.1867 0.1246 6.0573 0.4649 0.0273 0.1717 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.112339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7659 4.2894 0.0437 0.0100 0.0000 0.0000 0.0000 0.0199 0.0237 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7083 -0.8865 0.0030 -2.3540 0.0011 -3.0639 0.0005 -3.2180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0575 0.3359 4.2863 0.1186 0.0425 0.4189 0.0095 0.4506 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.495410 :SUM : SUM OF EIGENVALUES = -18.291837714 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.253979817 Ry :2S 001: 2S -59.156084548 Ry :2PP001: 2P* -50.859925038 Ry :2P 001: 2P -49.942375910 Ry :3S 001: 3S -5.873319469 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.689384584 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.367770 0.000000 15301.999903 15306.367674 :RTO002: 2 14.960975 0.000000 304.058976 319.019951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8848727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.4952471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1123394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.49246 0.98572 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5586079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3733174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0680747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0953290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0350825 :DIS : CHARGE DISTANCE ( 0.0953290 for atom 1 spin 1) 0.0652057 :BIG check (qbig,qrms,qtot) 0.318D-01 0.508D-01 0.652D-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 3.33462 DISTAN 0.0245038 :CHARG: CLM CHARGE TOTAL 2.64764 DISTAN 0.0219410 :REDuction and DMIX in Broyd: 0.9777 0.1955 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 13.6772 Expected 0.2613 Next 0.0140 All 4.1851 :INFO : Bounds 0.200D-01 0.200D+00 0.714D+01 0.200D-01 :DIRM : MEMORY 8/8 RESCALE 2.868 RED 13.677 PRED 0.261 NEXT 0.014 :INFO : DMIXM and Projections 0.200D-01 0.140D-01 :DIRP : |BROYD|= 0.783D-02 |PRATT|= 0.816D-02 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.516D-01 |PRATT|= 0.210D-01 ANGLE= 93.3 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5571844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3711829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0716327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545247 ------- FeO.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28361E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48241E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1248525E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1248525E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1154852E-02 :DEN : DENSITY INTEGRALS = -1145.785801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98277 -1.98277 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01856 -1.98277 -1.03579 v5,v5c,v5x -3.01856 -1.98277 -1.03579 :VZERY:v0,v0c,v0x -0.76099 0.00000 -0.76099 v5,v5c,v5x -0.76099 0.00000 -0.76099 :VZERX:v0,v0c,v0x -0.76099 0.00000 -0.76099 v5,v5c,v5x -0.76099 0.00000 -0.76099 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.500 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8800 E(BOTTOM)= -1.610 E(TOP)= -0.150 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3846515 -3.3846515 -3.3846515 -0.9627401 0.2859442 :EIG00006: 0.2859442 0.2859442 0.3949191 0.3949191 0.3949191 :EIG00011: 0.4374067 0.4374067 0.5639377 1.6366004 1.8454509 :EIG00016: 1.8454509 1.8454509 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.387585 -3.384651 2.00000000 :BAN00003: 3 -3.386486 -3.384651 2.00000000 :BAN00004: 4 -0.962740 -0.864452 2.00000000 :BAN00005: 5 -0.080048 0.285944 2.00000000 :BAN00006: 6 0.053763 0.285944 2.00000000 :BAN00007: 7 0.107658 0.285944 2.00000000 :BAN00008: 8 0.303336 0.471809 2.00000000 :BAN00009: 9 0.394919 0.491522 2.00000000 :BAN00010: 10 0.394919 0.497355 1.78987641 :BAN00011: 11 0.437407 0.650759 0.18236446 :BAN00012: 12 0.437407 0.650759 0.02775912 :BAN00013: 13 0.563938 1.136863 0.00000000 :BAN00014: 14 1.159393 1.636600 0.00000000 :BAN00015: 15 1.213109 1.845451 0.00000000 :BAN00016: 16 1.456757 1.863473 0.00000000 :BAN00017: 17 1.639664 1.988650 0.00000000 Energy to separate low and high energystates: -0.13005 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99575 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.511946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1949 6.1819 6.0964 0.0310 0.0000 0.0000 0.0000 2.1803 3.9162 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0216 -0.9095 5.9945 -3.3754 0.0269 -0.8743 0.0037 -0.8826 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1733 0.1357 0.1874 0.1252 6.0695 0.4635 0.0273 0.1725 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.111017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7656 4.2883 0.0437 0.0100 0.0000 0.0000 0.0000 0.0199 0.0237 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7077 -0.8852 0.0030 -2.3508 0.0011 -3.0639 0.0005 -3.2189 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0578 0.3320 4.2853 0.1192 0.0425 0.4177 0.0095 0.4491 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.511087 :SUM : SUM OF EIGENVALUES = -18.300281093 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.255680275 Ry :2S 001: 2S -59.158226123 Ry :2PP001: 2P* -50.862017456 Ry :2P 001: 2P -49.944472600 Ry :3S 001: 3S -5.875363815 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.686626882 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.383460 0.000000 15302.002243 15306.385703 :RTO002: 2 14.953204 0.000000 304.058534 319.011739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8881125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5090091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1110167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.50814 0.98527 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5571844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3711829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0716327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1078364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0311684 :DIS : CHARGE DISTANCE ( 0.1078364 for atom 1 spin 1) 0.0695024 :BIG check (qbig,qrms,qtot) 0.359D-01 0.561D-01 0.695D-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 3.33180 DISTAN 0.0264167 :CHARG: CLM CHARGE TOTAL 2.64751 DISTAN 0.0242871 :REDuction and DMIX in Broyd: 0.9702 0.1940 :INFO : Dynamic rescale 0.286D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0926 Expected 0.0140 Next 0.0070 All 1.1027 :INFO : Bounds 0.181D-01 0.200D+00 0.143D+02 0.181D-01 :DIRM : MEMORY 8/8 RESCALE 2.859 RED 1.093 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.181D-01 0.697D-02 :DIRP : |BROYD|= 0.815D-02 |PRATT|= 0.795D-02 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.612D-01 |PRATT|= 0.210D-01 ANGLE= 107.5 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5573798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3674525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0751678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.539802 ------- FeO.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28329E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48334E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1246841E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1246841E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1164226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1164226E-02 :DEN : DENSITY INTEGRALS = -1145.721998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98165 -1.98165 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01812 -1.98165 -1.03647 v5,v5c,v5x -3.01812 -1.98165 -1.03647 :VZERY:v0,v0c,v0x -0.76096 0.00000 -0.76096 v5,v5c,v5x -0.76096 0.00000 -0.76096 :VZERX:v0,v0c,v0x -0.76096 0.00000 -0.76096 v5,v5c,v5x -0.76096 0.00000 -0.76096 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3877669 -3.3877669 -3.3877669 -0.9612806 0.2876446 :EIG00006: 0.2876446 0.2876446 0.3925424 0.3925424 0.3925424 :EIG00011: 0.4349611 0.4349611 0.5641631 1.6365289 1.8446407 :EIG00016: 1.8446407 1.8446407 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.390692 -3.387767 2.00000000 :BAN00003: 3 -3.389596 -3.387767 2.00000000 :BAN00004: 4 -0.961281 -0.862751 2.00000000 :BAN00005: 5 -0.079536 0.287645 2.00000000 :BAN00006: 6 0.054568 0.287645 2.00000000 :BAN00007: 7 0.108393 0.287645 2.00000000 :BAN00008: 8 0.301375 0.469192 2.00000000 :BAN00009: 9 0.392542 0.488896 2.00000000 :BAN00010: 10 0.392542 0.495258 1.79519125 :BAN00011: 11 0.434961 0.649478 0.17793840 :BAN00012: 12 0.434961 0.649478 0.02687476 :BAN00013: 13 0.564163 1.136879 0.00000000 :BAN00014: 14 1.159547 1.636529 0.00000000 :BAN00015: 15 1.213429 1.844641 0.00000000 :BAN00016: 16 1.456529 1.862797 0.00000000 :BAN00017: 17 1.639558 1.988163 0.00000000 Energy to separate low and high energystates: -0.12954 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99317 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.262497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1956 6.1824 5.8460 0.0309 0.0000 0.0000 0.0000 2.1821 3.6639 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9079 5.9947 -3.3785 0.0270 -0.8727 0.0037 -0.8810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1739 0.1272 0.1878 0.1254 5.8190 0.4639 0.0272 0.1685 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.094719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7651 4.2744 0.0423 0.0096 0.0000 0.0000 0.0000 0.0199 0.0224 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7071 -0.8835 0.0030 -2.3470 0.0011 -3.0643 0.0005 -3.2207 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3234 4.2713 0.1177 0.0412 0.4189 0.0091 0.4478 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.220498 :SUM : SUM OF EIGENVALUES = -18.447116179 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.259286327 Ry :2S 001: 2S -59.162254665 Ry :2PP001: 2P* -50.866010343 Ry :2P 001: 2P -49.948468355 Ry :3S 001: 3S -5.878605352 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683814997 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.397934 0.000000 15302.020729 15306.418663 :RTO002: 2 14.944368 0.000000 304.058486 319.002854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8632697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2595647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0947188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.21755 0.99364 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5573798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3674525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0751678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0865550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0156180 :DIS : CHARGE DISTANCE ( 0.0865550 for atom 1 spin 1) 0.0510865 :BIG check (qbig,qrms,qtot) 0.289D-01 0.440D-01 0.511D-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 3.33248 DISTAN 0.0137332 :CHARG: CLM CHARGE TOTAL 2.64731 DISTAN 0.0196065 :REDuction and DMIX in Broyd: 1.0029 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.6790 Expected 0.0070 Next 0.0254 All 0.7712 :INFO : Bounds 0.235D-01 0.200D+00 0.394D+01 0.235D-01 :DIRM : MEMORY 8/8 RESCALE 2.928 RED 0.679 PRED 0.007 NEXT 0.025 :INFO : DMIXM and Projections 0.235D-01 0.254D-01 :DIRP : |BROYD|= 0.347D-02 |PRATT|= 0.549D-02 ANGLE= 162.1 DEGREES :DIRB : |BROYD|= 0.853D-02 |PRATT|= 0.211D-01 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5561090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3682956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0755954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.662931 ------- FeO.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28301E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48304E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1246320E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1246320E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1165570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1165570E-02 :DEN : DENSITY INTEGRALS = -1145.736796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.97985 -1.97985 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01610 -1.97985 -1.03624 v5,v5c,v5x -3.01610 -1.97985 -1.03624 :VZERY:v0,v0c,v0x -0.76075 0.00000 -0.76075 v5,v5c,v5x -0.76075 0.00000 -0.76075 :VZERX:v0,v0c,v0x -0.76075 0.00000 -0.76075 v5,v5c,v5x -0.76075 0.00000 -0.76075 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3872763 -3.3872763 -3.3872763 -0.9614397 0.2874967 :EIG00006: 0.2874967 0.2874967 0.3928264 0.3928264 0.3928264 :EIG00011: 0.4352985 0.4352985 0.5640059 1.6362634 1.8445963 :EIG00016: 1.8445963 1.8445963 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.390203 -3.387276 2.00000000 :BAN00003: 3 -3.389107 -3.387276 2.00000000 :BAN00004: 4 -0.961440 -0.862898 2.00000000 :BAN00005: 5 -0.079679 0.287497 2.00000000 :BAN00006: 6 0.054425 0.287497 2.00000000 :BAN00007: 7 0.108301 0.287497 2.00000000 :BAN00008: 8 0.301560 0.469543 2.00000000 :BAN00009: 9 0.392826 0.489254 2.00000000 :BAN00010: 10 0.392826 0.495554 1.79465252 :BAN00011: 11 0.435299 0.649744 0.17837359 :BAN00012: 12 0.435299 0.649744 0.02697388 :BAN00013: 13 0.564006 1.136781 0.00000000 :BAN00014: 14 1.159447 1.636263 0.00000000 :BAN00015: 15 1.213302 1.844596 0.00000000 :BAN00016: 16 1.456402 1.862714 0.00000000 :BAN00017: 17 1.639428 1.988066 0.00000000 Energy to separate low and high energystates: -0.12968 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99352 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.519951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1826 6.1031 0.0310 0.0000 0.0000 0.0000 2.1807 3.9224 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9081 5.9946 -3.3780 0.0270 -0.8728 0.0037 -0.8811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1309 0.1879 0.1263 6.0760 0.4618 0.0273 0.1733 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.092017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7651 4.2699 0.0436 0.0100 0.0000 0.0000 0.0000 0.0199 0.0237 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7071 -0.8837 0.0030 -2.3470 0.0011 -3.0640 0.0005 -3.2203 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3258 4.2668 0.1207 0.0424 0.4161 0.0094 0.4474 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.499714 :SUM : SUM OF EIGENVALUES = -18.320823174 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.258241601 Ry :2S 001: 2S -59.161284517 Ry :2PP001: 2P* -50.865024531 Ry :2P 001: 2P -49.947484057 Ry :3S 001: 3S -5.878078589 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683828206 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.400364 0.000000 15302.010253 15306.410618 :RTO002: 2 14.944207 0.000000 304.058419 319.002626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8877342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5170171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0920171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.49677 0.98560 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5561090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3682956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0755954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1171328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0129257 :DIS : CHARGE DISTANCE ( 0.1171328 for atom 1 spin 1) 0.0650292 :BIG check (qbig,qrms,qtot) 0.390D-01 0.589D-01 0.650D-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 3.32953 DISTAN 0.0250431 :CHARG: CLM CHARGE TOTAL 2.64732 DISTAN 0.0257480 :REDuction and DMIX in Broyd: 0.9780 0.1956 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.5890 Expected 0.0254 Next 0.0058 All 1.3530 :INFO : Bounds 0.174D-01 0.200D+00 0.174D+02 0.174D-01 :DIRM : MEMORY 8/8 RESCALE 2.891 RED 1.589 PRED 0.025 NEXT 0.006 :INFO : DMIXM and Projections 0.174D-01 0.576D-02 :DIRP : |BROYD|= 0.465D-02 |PRATT|= 0.731D-02 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.276D-01 |PRATT|= 0.211D-01 ANGLE= 127.5 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3660699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0764735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.540470 ------- FeO.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28315E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48369E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245519E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245519E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169718E-02 :DEN : DENSITY INTEGRALS = -1145.694367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98103 -1.98103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01782 -1.98103 -1.03678 v5,v5c,v5x -3.01782 -1.98103 -1.03678 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3890013 -3.3890013 -3.3890013 -0.9608602 0.2881328 :EIG00006: 0.2881328 0.2881328 0.3915920 0.3915920 0.3915920 :EIG00011: 0.4339906 0.4339906 0.5641705 1.6364761 1.8442787 :EIG00016: 1.8442787 1.8442787 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.391923 -3.389001 2.00000000 :BAN00003: 3 -3.390828 -3.389001 2.00000000 :BAN00004: 4 -0.960860 -0.862254 2.00000000 :BAN00005: 5 -0.079433 0.288133 2.00000000 :BAN00006: 6 0.054765 0.288133 2.00000000 :BAN00007: 7 0.108555 0.288133 2.00000000 :BAN00008: 8 0.300586 0.468147 2.00000000 :BAN00009: 9 0.391592 0.487846 2.00000000 :BAN00010: 10 0.391592 0.494396 1.79696347 :BAN00011: 11 0.433991 0.648903 0.17647611 :BAN00012: 12 0.433991 0.648903 0.02656042 :BAN00013: 13 0.564171 1.136804 0.00000000 :BAN00014: 14 1.159516 1.636476 0.00000000 :BAN00015: 15 1.213457 1.844279 0.00000000 :BAN00016: 16 1.456383 1.862501 0.00000000 :BAN00017: 17 1.639447 1.987920 0.00000000 Energy to separate low and high energystates: -0.12943 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99214 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.292318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1959 6.1827 5.8752 0.0309 0.0000 0.0000 0.0000 2.1812 3.6940 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9075 5.9947 -3.3797 0.0271 -0.8722 0.0037 -0.8805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1742 0.1235 0.1880 0.1247 5.8482 0.4630 0.0272 0.1691 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.083858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7650 4.2635 0.0424 0.0096 0.0000 0.0000 0.0000 0.0199 0.0225 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8830 0.0030 -2.3458 0.0011 -3.0646 0.0005 -3.2214 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3210 4.2605 0.1187 0.0412 0.4175 0.0091 0.4473 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.240995 :SUM : SUM OF EIGENVALUES = -18.445675486 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260715431 Ry :2S 001: 2S -59.163858394 Ry :2PP001: 2P* -50.867599665 Ry :2P 001: 2P -49.950058835 Ry :3S 001: 3S -5.879888849 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683206888 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.404975 0.000000 15302.028046 15306.433022 :RTO002: 2 14.941971 0.000000 304.058828 319.000799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8648083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2893864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0838575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.23805 0.99305 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3660699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0764735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0611734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0059679 :DIS : CHARGE DISTANCE ( 0.0611734 for atom 1 spin 1) 0.0335706 :BIG check (qbig,qrms,qtot) 0.204D-01 0.307D-01 0.336D-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 3.33244 DISTAN 0.0105434 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0136063 :REDuction and DMIX in Broyd: 1.0351 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.4778 Expected 0.0058 Next 0.0136 All 0.5163 :INFO : Bounds 0.336D-01 0.200D+00 0.735D+01 0.336D-01 :DIRM : MEMORY 8/8 RESCALE 2.947 RED 0.478 PRED 0.006 NEXT 0.014 :INFO : DMIXM and Projections 0.336D-01 0.136D-01 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.607D-02 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.826D-02 |PRATT|= 0.211D-01 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5576432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0767484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.650816 ------- FeO.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28314E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48381E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245113E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245113E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1171362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1171362E-02 :DEN : DENSITY INTEGRALS = -1145.684130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98104 -1.98104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01793 -1.98104 -1.03689 v5,v5c,v5x -3.01793 -1.98104 -1.03689 :VZERY:v0,v0c,v0x -0.76095 0.00000 -0.76095 v5,v5c,v5x -0.76095 0.00000 -0.76095 :VZERX:v0,v0c,v0x -0.76095 0.00000 -0.76095 v5,v5c,v5x -0.76095 0.00000 -0.76095 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3894085 -3.3894085 -3.3894085 -0.9607672 0.2882368 :EIG00006: 0.2882368 0.2882368 0.3912876 0.3912876 0.3912876 :EIG00011: 0.4336746 0.4336746 0.5641674 1.6364826 1.8441688 :EIG00016: 1.8441688 1.8441688 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392329 -3.389409 2.00000000 :BAN00003: 3 -3.391235 -3.389409 2.00000000 :BAN00004: 4 -0.960767 -0.862146 2.00000000 :BAN00005: 5 -0.079416 0.288237 2.00000000 :BAN00006: 6 0.054804 0.288237 2.00000000 :BAN00007: 7 0.108575 0.288237 2.00000000 :BAN00008: 8 0.300337 0.467808 2.00000000 :BAN00009: 9 0.391288 0.487505 2.00000000 :BAN00010: 10 0.391288 0.494108 1.79746714 :BAN00011: 11 0.433675 0.648689 0.17606360 :BAN00012: 12 0.433675 0.648689 0.02646925 :BAN00013: 13 0.564167 1.136771 0.00000000 :BAN00014: 14 1.159492 1.636483 0.00000000 :BAN00015: 15 1.213451 1.844169 0.00000000 :BAN00016: 16 1.456340 1.862418 0.00000000 :BAN00017: 17 1.639411 1.987848 0.00000000 Energy to separate low and high energystates: -0.12942 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99180 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.259267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1959 6.1827 5.8422 0.0309 0.0000 0.0000 0.0000 2.1796 3.6626 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9074 5.9947 -3.3801 0.0271 -0.8721 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1742 0.1225 0.1879 0.1247 5.8152 0.4629 0.0272 0.1690 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.079865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2598 0.0422 0.0095 0.0000 0.0000 0.0000 0.0198 0.0223 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3455 0.0011 -3.0648 0.0005 -3.2217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3200 4.2568 0.1187 0.0411 0.4175 0.0090 0.4471 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.200160 :SUM : SUM OF EIGENVALUES = -18.466261030 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261256534 Ry :2S 001: 2S -59.164432349 Ry :2PP001: 2P* -50.868172430 Ry :2P 001: 2P -49.950631656 Ry :3S 001: 3S -5.880314260 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683147766 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.405187 0.000000 15302.031518 15306.436705 :RTO002: 2 14.941037 0.000000 304.058971 319.000008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8610165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2563361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0798654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.19722 0.99423 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5576432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0767484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0868403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028270 :DIS : CHARGE DISTANCE ( 0.0868403 for atom 1 spin 1) 0.0448336 :BIG check (qbig,qrms,qtot) 0.289D-01 0.434D-01 0.448D-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 3.33260 DISTAN 0.0161765 :CHARG: CLM CHARGE TOTAL 2.64717 DISTAN 0.0191571 :REDuction and DMIX in Broyd: 1.0142 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.4725 Expected 0.0136 Next 0.0106 All 1.4190 :INFO : Bounds 0.237D-01 0.200D+00 0.947D+01 0.237D-01 :DIRM : MEMORY 8/8 RESCALE 2.976 RED 1.472 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.237D-01 0.106D-01 :DIRP : |BROYD|= 0.586D-03 |PRATT|= 0.663D-02 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.211D-01 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5578196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0764058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.667564 ------- FeO.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28320E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48378E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245170E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245170E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170877E-02 :DEN : DENSITY INTEGRALS = -1145.685536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98134 -1.98134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01822 -1.98134 -1.03688 v5,v5c,v5x -3.01822 -1.98134 -1.03688 :VZERY:v0,v0c,v0x -0.76098 0.00000 -0.76098 v5,v5c,v5x -0.76098 0.00000 -0.76098 :VZERX:v0,v0c,v0x -0.76098 0.00000 -0.76098 v5,v5c,v5x -0.76098 0.00000 -0.76098 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3892681 -3.3892681 -3.3892681 -0.9608925 0.2880854 :EIG00006: 0.2880854 0.2880854 0.3914059 0.3914059 0.3914059 :EIG00011: 0.4337906 0.4337906 0.5641494 1.6365173 1.8442173 :EIG00016: 1.8442173 1.8442173 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392189 -3.389268 2.00000000 :BAN00003: 3 -3.391095 -3.389268 2.00000000 :BAN00004: 4 -0.960892 -0.862296 2.00000000 :BAN00005: 5 -0.079460 0.288085 2.00000000 :BAN00006: 6 0.054733 0.288085 2.00000000 :BAN00007: 7 0.108500 0.288085 2.00000000 :BAN00008: 8 0.300441 0.467933 2.00000000 :BAN00009: 9 0.391406 0.487629 2.00000000 :BAN00010: 10 0.391406 0.494199 1.79718074 :BAN00011: 11 0.433791 0.648714 0.17629839 :BAN00012: 12 0.433791 0.648714 0.02652086 :BAN00013: 13 0.564149 1.136759 0.00000000 :BAN00014: 14 1.159467 1.636517 0.00000000 :BAN00015: 15 1.213416 1.844217 0.00000000 :BAN00016: 16 1.456356 1.862467 0.00000000 :BAN00017: 17 1.639416 1.987879 0.00000000 Energy to separate low and high energystates: -0.12946 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99192 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.515953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1959 6.1827 6.0987 0.0310 0.0000 0.0000 0.0000 2.1790 3.9197 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9075 5.9947 -3.3799 0.0271 -0.8722 0.0037 -0.8805 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1742 0.1270 0.1880 0.1258 6.0717 0.4606 0.0273 0.1734 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.081525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7650 4.2597 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8831 0.0030 -2.3459 0.0011 -3.0648 0.0005 -3.2217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3230 4.2567 0.1216 0.0423 0.4147 0.0094 0.4464 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.482566 :SUM : SUM OF EIGENVALUES = -18.343550736 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261175378 Ry :2S 001: 2S -59.164307182 Ry :2PP001: 2P* -50.868052698 Ry :2P 001: 2P -49.950511442 Ry :3S 001: 3S -5.880170708 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683480031 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.405217 0.000000 15302.031935 15306.437151 :RTO002: 2 14.942055 0.000000 304.059067 319.001123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8850755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5130227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0815251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.47962 0.98609 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5578196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0764058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1169841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040508 :DIS : CHARGE DISTANCE ( 0.1169841 for atom 1 spin 1) 0.0605175 :BIG check (qbig,qrms,qtot) 0.390D-01 0.585D-01 0.605D-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 3.33286 DISTAN 0.0231849 :CHARG: CLM CHARGE TOTAL 2.64718 DISTAN 0.0258666 :REDuction and DMIX in Broyd: 0.9860 0.1972 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.3924 Expected 0.0106 Next 0.0041 All 1.3587 :INFO : Bounds 0.174D-01 0.200D+00 0.245D+02 0.174D-01 :DIRM : MEMORY 8/8 RESCALE 2.987 RED 1.392 PRED 0.011 NEXT 0.004 :INFO : DMIXM and Projections 0.174D-01 0.408D-02 :DIRP : |BROYD|= 0.954D-03 |PRATT|= 0.702D-02 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.422D-02 |PRATT|= 0.211D-01 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5573526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0769007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545504 ------- FeO.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28308E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245488E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245488E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170475E-02 :DEN : DENSITY INTEGRALS = -1145.688784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98073 -1.98073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01754 -1.98073 -1.03681 v5,v5c,v5x -3.01754 -1.98073 -1.03681 :VZERY:v0,v0c,v0x -0.76091 0.00000 -0.76091 v5,v5c,v5x -0.76091 0.00000 -0.76091 :VZERX:v0,v0c,v0x -0.76091 0.00000 -0.76091 v5,v5c,v5x -0.76091 0.00000 -0.76091 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3892973 -3.3892973 -3.3892973 -0.9607199 0.2883015 :EIG00006: 0.2883015 0.2883015 0.3913567 0.3913567 0.3913567 :EIG00011: 0.4337514 0.4337514 0.5641750 1.6364342 1.8441810 :EIG00016: 1.8441810 1.8441810 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392218 -3.389297 2.00000000 :BAN00003: 3 -3.391124 -3.389297 2.00000000 :BAN00004: 4 -0.960720 -0.862086 2.00000000 :BAN00005: 5 -0.079396 0.288301 2.00000000 :BAN00006: 6 0.054835 0.288301 2.00000000 :BAN00007: 7 0.108622 0.288301 2.00000000 :BAN00008: 8 0.300386 0.467892 2.00000000 :BAN00009: 9 0.391357 0.487592 2.00000000 :BAN00010: 10 0.391357 0.494193 1.79741122 :BAN00011: 11 0.433751 0.648787 0.17610951 :BAN00012: 12 0.433751 0.648787 0.02647927 :BAN00013: 13 0.564175 1.136792 0.00000000 :BAN00014: 14 1.159519 1.636434 0.00000000 :BAN00015: 15 1.213475 1.844181 0.00000000 :BAN00016: 16 1.456340 1.862413 0.00000000 :BAN00017: 17 1.639418 1.987852 0.00000000 Energy to separate low and high energystates: -0.12940 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99189 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.515815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1962 6.1828 6.0982 0.0311 0.0000 0.0000 0.0000 2.1790 3.9192 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3800 0.0271 -0.8720 0.0037 -0.8803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1744 0.1257 0.1881 0.1251 6.0711 0.4608 0.0274 0.1729 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.082106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7651 4.2602 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0236 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3453 0.0011 -3.0647 0.0005 -3.2216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0583 0.3216 4.2572 0.1219 0.0423 0.4150 0.0094 0.4465 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.483702 :SUM : SUM OF EIGENVALUES = -18.342819975 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261016352 Ry :2S 001: 2S -59.164203348 Ry :2PP001: 2P* -50.867940107 Ry :2P 001: 2P -49.950399659 Ry :3S 001: 3S -5.880194696 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682882279 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.411851 0.000000 15302.029098 15306.440949 :RTO002: 2 14.942354 0.000000 304.058766 319.001120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8857691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5128840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0821061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.48076 0.98606 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5573526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0769007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1166420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041411 :DIS : CHARGE DISTANCE ( 0.1166420 for atom 1 spin 1) 0.0603915 :BIG check (qbig,qrms,qtot) 0.389D-01 0.584D-01 0.604D-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 3.33207 DISTAN 0.0232384 :CHARG: CLM CHARGE TOTAL 2.64719 DISTAN 0.0257534 :REDuction and DMIX in Broyd: 0.9862 0.1972 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9990 Expected 0.0041 Next 0.0045 All 0.9964 :INFO : Bounds 0.175D-01 0.200D+00 0.222D+02 0.175D-01 :DIRM : MEMORY 8/8 RESCALE 3.017 RED 0.999 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.175D-01 0.450D-02 :DIRP : |BROYD|= 0.698D-03 |PRATT|= 0.713D-02 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.522D-02 |PRATT|= 0.212D-01 ANGLE= 131.0 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3652322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0772908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545676 ------- FeO.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28307E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48388E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245673E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245673E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170599E-02 :DEN : DENSITY INTEGRALS = -1145.680592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98082 -1.98082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01770 -1.98082 -1.03688 v5,v5c,v5x -3.01770 -1.98082 -1.03688 :VZERY:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 :VZERX:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3897034 -3.3897034 -3.3897034 -0.9604877 0.2885703 :EIG00006: 0.2885703 0.2885703 0.3910587 0.3910587 0.3910587 :EIG00011: 0.4334370 0.4334370 0.5642418 1.6364559 1.8441042 :EIG00016: 1.8441042 1.8441042 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392623 -3.389703 2.00000000 :BAN00003: 3 -3.391530 -3.389703 2.00000000 :BAN00004: 4 -0.960488 -0.861820 2.00000000 :BAN00005: 5 -0.079293 0.288570 2.00000000 :BAN00006: 6 0.054978 0.288570 2.00000000 :BAN00007: 7 0.108754 0.288570 2.00000000 :BAN00008: 8 0.300145 0.467560 2.00000000 :BAN00009: 9 0.391059 0.487259 2.00000000 :BAN00010: 10 0.391059 0.493933 1.79802402 :BAN00011: 11 0.433437 0.648638 0.17562010 :BAN00012: 12 0.433437 0.648638 0.02636717 :BAN00013: 13 0.564242 1.136829 0.00000000 :BAN00014: 14 1.159577 1.636456 0.00000000 :BAN00015: 15 1.213556 1.844104 0.00000000 :BAN00016: 16 1.456343 1.862351 0.00000000 :BAN00017: 17 1.639440 1.987820 0.00000000 Energy to separate low and high energystates: -0.12929 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99156 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.518393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1964 6.1827 6.1005 0.0311 0.0000 0.0000 0.0000 2.1802 3.9203 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9070 5.9947 -3.3804 0.0271 -0.8717 0.0037 -0.8801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1746 0.1254 0.1880 0.1257 6.0734 0.4604 0.0275 0.1738 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.084084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7651 4.2622 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7067 -0.8826 0.0030 -2.3448 0.0011 -3.0647 0.0005 -3.2218 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0584 0.3205 4.2592 0.1225 0.0422 0.4148 0.0094 0.4463 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.488833 :SUM : SUM OF EIGENVALUES = -18.344539134 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261562630 Ry :2S 001: 2S -59.164775244 Ry :2PP001: 2P* -50.868511350 Ry :2P 001: 2P -49.950970911 Ry :3S 001: 3S -5.880618834 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682378461 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.416751 0.000000 15302.032624 15306.449374 :RTO002: 2 14.942376 0.000000 304.058629 319.001005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8863443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5154634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0840839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.48589 0.98591 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3652322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0772908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1190448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053820 :DIS : CHARGE DISTANCE ( 0.1190448 for atom 1 spin 1) 0.0622134 :BIG check (qbig,qrms,qtot) 0.397D-01 0.596D-01 0.622D-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 3.33247 DISTAN 0.0239149 :CHARG: CLM CHARGE TOTAL 2.64718 DISTAN 0.0263016 :REDuction and DMIX in Broyd: 0.9830 0.1966 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0252 Expected 0.0045 Next 0.0063 All 1.0221 :INFO : Bounds 0.171D-01 0.200D+00 0.160D+02 0.171D-01 :DIRM : MEMORY 8/8 RESCALE 2.888 RED 1.025 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.171D-01 0.626D-02 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.688D-02 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.136D-01 |PRATT|= 0.211D-01 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3662709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0762447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.544708 ------- FeO.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28316E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48364E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245572E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245572E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169430E-02 :DEN : DENSITY INTEGRALS = -1145.698233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98107 -1.98107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01783 -1.98107 -1.03676 v5,v5c,v5x -3.01783 -1.98107 -1.03676 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3888076 -3.3888076 -3.3888076 -0.9609870 0.2879840 :EIG00006: 0.2879840 0.2879840 0.3917363 0.3917363 0.3917363 :EIG00011: 0.4341408 0.4341408 0.5641353 1.6364735 1.8443189 :EIG00016: 1.8443189 1.8443189 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.391730 -3.388808 2.00000000 :BAN00003: 3 -3.390635 -3.388808 2.00000000 :BAN00004: 4 -0.960987 -0.862400 2.00000000 :BAN00005: 5 -0.079489 0.287984 2.00000000 :BAN00006: 6 0.054687 0.287984 2.00000000 :BAN00007: 7 0.108479 0.287984 2.00000000 :BAN00008: 8 0.300704 0.468307 2.00000000 :BAN00009: 9 0.391736 0.488006 2.00000000 :BAN00010: 10 0.391736 0.494518 1.79664303 :BAN00011: 11 0.434141 0.648965 0.17673827 :BAN00012: 12 0.434141 0.648965 0.02661869 :BAN00013: 13 0.564135 1.136781 0.00000000 :BAN00014: 14 1.159482 1.636474 0.00000000 :BAN00015: 15 1.213412 1.844319 0.00000000 :BAN00016: 16 1.456381 1.862535 0.00000000 :BAN00017: 17 1.639436 1.987937 0.00000000 Energy to separate low and high energystates: -0.12949 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99229 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.248317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1955 6.1820 5.8324 0.0308 0.0000 0.0000 0.0000 2.1753 3.6570 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9076 5.9947 -3.3795 0.0270 -0.8723 0.0037 -0.8806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1738 0.1259 0.1873 0.1253 5.8053 0.4631 0.0272 0.1698 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.068568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7648 4.2487 0.0421 0.0095 0.0000 0.0000 0.0000 0.0198 0.0223 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8832 0.0030 -2.3461 0.0011 -3.0646 0.0005 -3.2213 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0579 0.3219 4.2457 0.1192 0.0410 0.4181 0.0090 0.4476 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.174425 :SUM : SUM OF EIGENVALUES = -18.469386108 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260432290 Ry :2S 001: 2S -59.163566670 Ry :2PP001: 2P* -50.867307355 Ry :2P 001: 2P -49.949766604 Ry :3S 001: 3S -5.879686725 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683508066 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.396747 0.000000 15302.026115 15306.422862 :RTO002: 2 14.940006 0.000000 304.058902 318.998909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8575274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2453861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0685685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.17148 0.99498 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3662709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0762447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0959063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061318 :DIS : CHARGE DISTANCE ( 0.0959063 for atom 1 spin 1) 0.0510190 :BIG check (qbig,qrms,qtot) 0.320D-01 0.481D-01 0.510D-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 3.33226 DISTAN 0.0195371 :CHARG: CLM CHARGE TOTAL 2.64721 DISTAN 0.0212072 :REDuction and DMIX in Broyd: 1.0030 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8116 Expected 0.0063 Next 0.0060 All 0.8075 :INFO : Bounds 0.212D-01 0.200D+00 0.167D+02 0.212D-01 :DIRM : MEMORY 8/8 RESCALE 2.923 RED 0.812 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.212D-01 0.600D-02 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.704D-02 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.211D-01 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5573958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3662111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0763931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.675688 ------- FeO.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48365E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245427E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245427E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169890E-02 :DEN : DENSITY INTEGRALS = -1145.696150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98091 -1.98091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01767 -1.98091 -1.03676 v5,v5c,v5x -3.01767 -1.98091 -1.03676 :VZERY:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 :VZERX:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889049 -3.3889049 -3.3889049 -0.9609444 0.2880370 :EIG00006: 0.2880370 0.2880370 0.3916573 0.3916573 0.3916573 :EIG00011: 0.4340616 0.4340616 0.5641320 1.6364514 1.8442803 :EIG00016: 1.8442803 1.8442803 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.391827 -3.388905 2.00000000 :BAN00003: 3 -3.390732 -3.388905 2.00000000 :BAN00004: 4 -0.960944 -0.862348 2.00000000 :BAN00005: 5 -0.079481 0.288037 2.00000000 :BAN00006: 6 0.054706 0.288037 2.00000000 :BAN00007: 7 0.108498 0.288037 2.00000000 :BAN00008: 8 0.300635 0.468222 2.00000000 :BAN00009: 9 0.391657 0.487922 2.00000000 :BAN00010: 10 0.391657 0.494450 1.79679333 :BAN00011: 11 0.434062 0.648927 0.17661480 :BAN00012: 12 0.434062 0.648927 0.02659187 :BAN00013: 13 0.564132 1.136774 0.00000000 :BAN00014: 14 1.159479 1.636451 0.00000000 :BAN00015: 15 1.213413 1.844280 0.00000000 :BAN00016: 16 1.456362 1.862501 0.00000000 :BAN00017: 17 1.639421 1.987909 0.00000000 Energy to separate low and high energystates: -0.12948 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99221 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.253374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1824 5.8368 0.0309 0.0000 0.0000 0.0000 2.1790 3.6578 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9075 5.9947 -3.3796 0.0271 -0.8723 0.0037 -0.8806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1301 0.1877 0.1256 5.8097 0.4630 0.0272 0.1696 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.081152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7650 4.2611 0.0422 0.0095 0.0000 0.0000 0.0000 0.0198 0.0223 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8831 0.0030 -2.3460 0.0011 -3.0646 0.0005 -3.2214 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3244 4.2581 0.1185 0.0410 0.4179 0.0090 0.4474 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.195005 :SUM : SUM OF EIGENVALUES = -18.464932908 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260562524 Ry :2S 001: 2S -59.163701385 Ry :2PP001: 2P* -50.867442233 Ry :2P 001: 2P -49.949901457 Ry :3S 001: 3S -5.879787262 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683388239 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.401674 0.000000 15302.026838 15306.428512 :RTO002: 2 14.941788 0.000000 304.058867 319.000655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8604672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2504431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0811518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.19206 0.99438 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5573958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3662111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0763931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0922001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040487 :DIS : CHARGE DISTANCE ( 0.0922001 for atom 1 spin 1) 0.0481244 :BIG check (qbig,qrms,qtot) 0.307D-01 0.461D-01 0.481D-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 3.33208 DISTAN 0.0169773 :CHARG: CLM CHARGE TOTAL 2.64721 DISTAN 0.0204119 :REDuction and DMIX in Broyd: 1.0082 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9169 Expected 0.0060 Next 0.0057 All 0.9522 :INFO : Bounds 0.223D-01 0.200D+00 0.177D+02 0.223D-01 :DIRM : MEMORY 8/8 RESCALE 2.971 RED 0.917 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.223D-01 0.566D-02 :DIRP : |BROYD|= 0.501D-03 |PRATT|= 0.653D-02 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.310D-02 |PRATT|= 0.211D-01 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5575317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0765722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.670452 ------- FeO.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28315E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48373E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245468E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245468E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170086E-02 :DEN : DENSITY INTEGRALS = -1145.691145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98106 -1.98106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01787 -1.98106 -1.03681 v5,v5c,v5x -3.01787 -1.98106 -1.03681 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3891396 -3.3891396 -3.3891396 -0.9608169 0.2881820 :EIG00006: 0.2881820 0.2881820 0.3914891 0.3914891 0.3914891 :EIG00011: 0.4338830 0.4338830 0.5641752 1.6364797 1.8442443 :EIG00016: 1.8442443 1.8442443 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392061 -3.389140 2.00000000 :BAN00003: 3 -3.390967 -3.389140 2.00000000 :BAN00004: 4 -0.960817 -0.862204 2.00000000 :BAN00005: 5 -0.079420 0.288182 2.00000000 :BAN00006: 6 0.054787 0.288182 2.00000000 :BAN00007: 7 0.108571 0.288182 2.00000000 :BAN00008: 8 0.300502 0.468032 2.00000000 :BAN00009: 9 0.391489 0.487731 2.00000000 :BAN00010: 10 0.391489 0.494300 1.79714195 :BAN00011: 11 0.433883 0.648836 0.17633013 :BAN00012: 12 0.433883 0.648836 0.02652791 :BAN00013: 13 0.564175 1.136799 0.00000000 :BAN00014: 14 1.159514 1.636480 0.00000000 :BAN00015: 15 1.213462 1.844244 0.00000000 :BAN00016: 16 1.456372 1.862475 0.00000000 :BAN00017: 17 1.639440 1.987899 0.00000000 Energy to separate low and high energystates: -0.12942 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99202 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.511306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1824 6.0946 0.0310 0.0000 0.0000 0.0000 2.1776 3.9171 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9074 5.9947 -3.3798 0.0271 -0.8721 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1333 0.1877 0.1272 6.0676 0.4605 0.0273 0.1745 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.075221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2536 0.0433 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8830 0.0030 -2.3457 0.0011 -3.0647 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3270 4.2506 0.1218 0.0422 0.4152 0.0094 0.4464 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.469774 :SUM : SUM OF EIGENVALUES = -18.345471771 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260891162 Ry :2S 001: 2S -59.164045691 Ry :2PP001: 2P* -50.867786307 Ry :2P 001: 2P -49.950245520 Ry :3S 001: 3S -5.880033282 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683145694 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.401068 0.000000 15302.029119 15306.430187 :RTO002: 2 14.940034 0.000000 304.058836 318.998869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8832355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5083751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0752210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.46683 0.98646 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5575317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0765722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1132669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017507 :DIS : CHARGE DISTANCE ( 0.1132669 for atom 1 spin 1) 0.0575088 :BIG check (qbig,qrms,qtot) 0.378D-01 0.566D-01 0.575D-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 3.33248 DISTAN 0.0215485 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0250213 :REDuction and DMIX in Broyd: 0.9914 0.1983 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.2477 Expected 0.0057 Next 0.0042 All 1.2300 :INFO : Bounds 0.181D-01 0.200D+00 0.238D+02 0.181D-01 :DIRM : MEMORY 8/8 RESCALE 2.941 RED 1.248 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.181D-01 0.420D-02 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.667D-02 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.211D-01 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.549403 ------- FeO.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48372E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245566E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245566E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169801E-02 :DEN : DENSITY INTEGRALS = -1145.692553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98097 -1.98097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01776 -1.98097 -1.03679 v5,v5c,v5x -3.01776 -1.98097 -1.03679 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3891109 -3.3891109 -3.3891109 -0.9607909 0.2882151 :EIG00006: 0.2882151 0.2882151 0.3915070 0.3915070 0.3915070 :EIG00011: 0.4339029 0.4339029 0.5641834 1.6364676 1.8442495 :EIG00016: 1.8442495 1.8442495 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392032 -3.389111 2.00000000 :BAN00003: 3 -3.390938 -3.389111 2.00000000 :BAN00004: 4 -0.960791 -0.862173 2.00000000 :BAN00005: 5 -0.079407 0.288215 2.00000000 :BAN00006: 6 0.054805 0.288215 2.00000000 :BAN00007: 7 0.108594 0.288215 2.00000000 :BAN00008: 8 0.300515 0.468054 2.00000000 :BAN00009: 9 0.391507 0.487754 2.00000000 :BAN00010: 10 0.391507 0.494325 1.79714069 :BAN00011: 11 0.433903 0.648868 0.17633129 :BAN00012: 12 0.433903 0.648868 0.02652801 :BAN00013: 13 0.564183 1.136810 0.00000000 :BAN00014: 14 1.159529 1.636468 0.00000000 :BAN00015: 15 1.213476 1.844250 0.00000000 :BAN00016: 16 1.456375 1.862474 0.00000000 :BAN00017: 17 1.639446 1.987903 0.00000000 Energy to separate low and high energystates: -0.12941 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99205 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.511356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1824 6.0946 0.0310 0.0000 0.0000 0.0000 2.1779 3.9168 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9074 5.9947 -3.3798 0.0271 -0.8721 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1308 0.1877 0.1272 6.0676 0.4605 0.0273 0.1742 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.076531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7648 4.2549 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8830 0.0030 -2.3456 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3251 4.2519 0.1219 0.0422 0.4152 0.0094 0.4464 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.471570 :SUM : SUM OF EIGENVALUES = -18.345010445 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260830005 Ry :2S 001: 2S -59.163986227 Ry :2PP001: 2P* -50.867726111 Ry :2P 001: 2P -49.950185397 Ry :3S 001: 3S -5.880002305 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683029759 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.401772 0.000000 15302.028499 15306.430271 :RTO002: 2 14.939594 0.000000 304.058742 318.998336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8836709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5084252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0765310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.46863 0.98640 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1131402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013484 :DIS : CHARGE DISTANCE ( 0.1131402 for atom 1 spin 1) 0.0572443 :BIG check (qbig,qrms,qtot) 0.377D-01 0.566D-01 0.572D-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 3.33237 DISTAN 0.0217496 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0249700 :REDuction and DMIX in Broyd: 0.9918 0.1984 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0037 Expected 0.0042 Next 0.0042 All 0.9991 :INFO : Bounds 0.181D-01 0.200D+00 0.235D+02 0.181D-01 :DIRM : MEMORY 8/8 RESCALE 2.960 RED 1.004 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.181D-01 0.425D-02 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.678D-02 ANGLE= 147.3 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.211D-01 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5575287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0765102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.549454 ------- FeO.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28316E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48372E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245529E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245529E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169726E-02 :DEN : DENSITY INTEGRALS = -1145.692711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98110 -1.98110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01790 -1.98110 -1.03680 v5,v5c,v5x -3.01790 -1.98110 -1.03680 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3890767 -3.3890767 -3.3890767 -0.9608253 0.2881723 :EIG00006: 0.2881723 0.2881723 0.3915385 0.3915385 0.3915385 :EIG00011: 0.4339329 0.4339329 0.5641822 1.6364853 1.8442662 :EIG00016: 1.8442662 1.8442662 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.391998 -3.389077 2.00000000 :BAN00003: 3 -3.390904 -3.389077 2.00000000 :BAN00004: 4 -0.960825 -0.862215 2.00000000 :BAN00005: 5 -0.079417 0.288172 2.00000000 :BAN00006: 6 0.054787 0.288172 2.00000000 :BAN00007: 7 0.108574 0.288172 2.00000000 :BAN00008: 8 0.300544 0.468086 2.00000000 :BAN00009: 9 0.391538 0.487786 2.00000000 :BAN00010: 10 0.391538 0.494347 1.79706500 :BAN00011: 11 0.433933 0.648871 0.17639342 :BAN00012: 12 0.433933 0.648871 0.02654158 :BAN00013: 13 0.564182 1.136810 0.00000000 :BAN00014: 14 1.159524 1.636485 0.00000000 :BAN00015: 15 1.213469 1.844266 0.00000000 :BAN00016: 16 1.456384 1.862492 0.00000000 :BAN00017: 17 1.639452 1.987916 0.00000000 Energy to separate low and high energystates: -0.12942 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99208 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.250508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1955 6.1820 5.8346 0.0309 0.0000 0.0000 0.0000 2.1768 3.6578 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9074 5.9947 -3.3798 0.0271 -0.8721 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1738 0.1267 0.1873 0.1262 5.8075 0.4628 0.0272 0.1702 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.068446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7648 4.2487 0.0421 0.0095 0.0000 0.0000 0.0000 0.0198 0.0223 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7069 -0.8830 0.0030 -2.3457 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0579 0.3226 4.2457 0.1194 0.0410 0.4182 0.0090 0.4472 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.176488 :SUM : SUM OF EIGENVALUES = -18.470448473 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260825553 Ry :2S 001: 2S -59.163967166 Ry :2PP001: 2P* -50.867709020 Ry :2P 001: 2P -49.950168128 Ry :3S 001: 3S -5.879967954 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.683130827 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.396712 0.000000 15302.028846 15306.425558 :RTO002: 2 14.938678 0.000000 304.058767 318.997444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8575213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2475775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0684462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.17355 0.99492 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5575287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0765102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0938702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0064243 :DIS : CHARGE DISTANCE ( 0.0938702 for atom 1 spin 1) 0.0501473 :BIG check (qbig,qrms,qtot) 0.313D-01 0.470D-01 0.501D-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 3.33254 DISTAN 0.0192256 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0207496 :REDuction and DMIX in Broyd: 1.0046 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8579 Expected 0.0042 Next 0.0051 All 0.8365 :INFO : Bounds 0.217D-01 0.200D+00 0.197D+02 0.217D-01 :DIRM : MEMORY 8/8 RESCALE 2.931 RED 0.858 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.217D-01 0.507D-02 :DIRP : |BROYD|= 0.565D-03 |PRATT|= 0.710D-02 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.211D-01 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5575339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0768144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.675033 ------- FeO.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48379E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245419E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245419E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1170310E-02 :DEN : DENSITY INTEGRALS = -1145.686642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98102 -1.98102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01787 -1.98102 -1.03685 v5,v5c,v5x -3.01787 -1.98102 -1.03685 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3893635 -3.3893635 -3.3893635 -0.9606818 0.2883406 :EIG00006: 0.2883406 0.2883406 0.3913222 0.3913222 0.3913222 :EIG00011: 0.4337084 0.4337084 0.5642102 1.6364802 1.8441948 :EIG00016: 1.8441948 1.8441948 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392284 -3.389364 2.00000000 :BAN00003: 3 -3.391190 -3.389364 2.00000000 :BAN00004: 4 -0.960682 -0.862048 2.00000000 :BAN00005: 5 -0.079363 0.288341 2.00000000 :BAN00006: 6 0.054869 0.288341 2.00000000 :BAN00007: 7 0.108649 0.288341 2.00000000 :BAN00008: 8 0.300366 0.467848 2.00000000 :BAN00009: 9 0.391322 0.487546 2.00000000 :BAN00010: 10 0.391322 0.494158 1.79748986 :BAN00011: 11 0.433708 0.648759 0.17604635 :BAN00012: 12 0.433708 0.648759 0.02646378 :BAN00013: 13 0.564210 1.136819 0.00000000 :BAN00014: 14 1.159547 1.636480 0.00000000 :BAN00015: 15 1.213507 1.844195 0.00000000 :BAN00016: 16 1.456369 1.862433 0.00000000 :BAN00017: 17 1.639448 1.987875 0.00000000 Energy to separate low and high energystates: -0.12936 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99184 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.512120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1959 6.1826 6.0950 0.0310 0.0000 0.0000 0.0000 2.1809 3.9141 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3800 0.0271 -0.8720 0.0037 -0.8803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1741 0.1405 0.1879 0.1280 6.0680 0.4602 0.0273 0.1740 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.082775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2611 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8828 0.0030 -2.3453 0.0011 -3.0647 0.0005 -3.2216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3330 4.2581 0.1209 0.0422 0.4150 0.0094 0.4460 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.479772 :SUM : SUM OF EIGENVALUES = -18.345121890 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261215726 Ry :2S 001: 2S -59.164372963 Ry :2PP001: 2P* -50.868114837 Ry :2P 001: 2P -49.950573909 Ry :3S 001: 3S -5.880266734 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682809342 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.404502 0.000000 15302.031317 15306.435819 :RTO002: 2 14.940328 0.000000 304.058682 318.999010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8848650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5091895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0827751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.47683 0.98617 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5575339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0768144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1139017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0047132 :DIS : CHARGE DISTANCE ( 0.1139017 for atom 1 spin 1) 0.0593075 :BIG check (qbig,qrms,qtot) 0.380D-01 0.570D-01 0.593D-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 3.33262 DISTAN 0.0227474 :CHARG: CLM CHARGE TOTAL 2.64719 DISTAN 0.0251583 :REDuction and DMIX in Broyd: 0.9881 0.1976 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.1979 Expected 0.0051 Next 0.0042 All 1.2092 :INFO : Bounds 0.179D-01 0.200D+00 0.236D+02 0.179D-01 :DIRM : MEMORY 8/8 RESCALE 2.920 RED 1.198 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.179D-01 0.424D-02 :DIRP : |BROYD|= 0.530D-03 |PRATT|= 0.692D-02 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.379D-02 |PRATT|= 0.211D-01 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.018 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5573896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.547619 ------- FeO.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28312E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48372E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245511E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245511E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169712E-02 :DEN : DENSITY INTEGRALS = -1145.693058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98092 -1.98092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01772 -1.98092 -1.03680 v5,v5c,v5x -3.01772 -1.98092 -1.03680 :VZERY:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 :VZERX:v0,v0c,v0x -0.76092 0.00000 -0.76092 v5,v5c,v5x -0.76092 0.00000 -0.76092 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3891093 -3.3891093 -3.3891093 -0.9607560 0.2882576 :EIG00006: 0.2882576 0.2882576 0.3915074 0.3915074 0.3915074 :EIG00011: 0.4339037 0.4339037 0.5641972 1.6364633 1.8442516 :EIG00016: 1.8442516 1.8442516 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392031 -3.389109 2.00000000 :BAN00003: 3 -3.390936 -3.389109 2.00000000 :BAN00004: 4 -0.960756 -0.862132 2.00000000 :BAN00005: 5 -0.079388 0.288258 2.00000000 :BAN00006: 6 0.054830 0.288258 2.00000000 :BAN00007: 7 0.108621 0.288258 2.00000000 :BAN00008: 8 0.300515 0.468056 2.00000000 :BAN00009: 9 0.391507 0.487756 2.00000000 :BAN00010: 10 0.391507 0.494331 1.79717413 :BAN00011: 11 0.433904 0.648887 0.17630412 :BAN00012: 12 0.433904 0.648887 0.02652175 :BAN00013: 13 0.564197 1.136825 0.00000000 :BAN00014: 14 1.159547 1.636463 0.00000000 :BAN00015: 15 1.213495 1.844252 0.00000000 :BAN00016: 16 1.456382 1.862474 0.00000000 :BAN00017: 17 1.639456 1.987907 0.00000000 Energy to separate low and high energystates: -0.12939 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99205 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.286277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1958 6.1824 5.8696 0.0309 0.0000 0.0000 0.0000 2.1811 3.6885 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3798 0.0271 -0.8720 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1404 0.1877 0.1273 5.8425 0.4623 0.0272 0.1689 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.086355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2662 0.0423 0.0096 0.0000 0.0000 0.0000 0.0198 0.0225 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3455 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3347 4.2632 0.1180 0.0412 0.4178 0.0091 0.4464 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.236925 :SUM : SUM OF EIGENVALUES = -18.449743658 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260843554 Ry :2S 001: 2S -59.163990488 Ry :2PP001: 2P* -50.867731561 Ry :2P 001: 2P -49.950190741 Ry :3S 001: 3S -5.880000345 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682892276 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.402134 0.000000 15302.028651 15306.430786 :RTO002: 2 14.940218 0.000000 304.058613 318.998832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8642811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2833464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0863549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.23398 0.99317 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5573896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3659417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0660469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077737 :DIS : CHARGE DISTANCE ( 0.0660469 for atom 1 spin 1) 0.0369103 :BIG check (qbig,qrms,qtot) 0.220D-01 0.333D-01 0.369D-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 3.33237 DISTAN 0.0111940 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0147358 :REDuction and DMIX in Broyd: 1.0288 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5409 Expected 0.0042 Next 0.0073 All 0.5762 :INFO : Bounds 0.311D-01 0.200D+00 0.137D+02 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 2.946 RED 0.541 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.311D-01 0.728D-02 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.596D-02 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.211D-01 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.654481 ------- FeO.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245528E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245528E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169812E-02 :DEN : DENSITY INTEGRALS = -1145.690957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98100 -1.98100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01782 -1.98100 -1.03682 v5,v5c,v5x -3.01782 -1.98100 -1.03682 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3891848 -3.3891848 -3.3891848 -0.9607474 0.2882652 :EIG00006: 0.2882652 0.2882652 0.3914541 0.3914541 0.3914541 :EIG00011: 0.4338463 0.4338463 0.5641980 1.6364740 1.8442369 :EIG00016: 1.8442369 1.8442369 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392106 -3.389185 2.00000000 :BAN00003: 3 -3.391012 -3.389185 2.00000000 :BAN00004: 4 -0.960747 -0.862123 2.00000000 :BAN00005: 5 -0.079387 0.288265 2.00000000 :BAN00006: 6 0.054833 0.288265 2.00000000 :BAN00007: 7 0.108619 0.288265 2.00000000 :BAN00008: 8 0.300473 0.467995 2.00000000 :BAN00009: 9 0.391454 0.487694 2.00000000 :BAN00010: 10 0.391454 0.494278 1.79725102 :BAN00011: 11 0.433846 0.648841 0.17624142 :BAN00012: 12 0.433846 0.648841 0.02650755 :BAN00013: 13 0.564198 1.136819 0.00000000 :BAN00014: 14 1.159541 1.636474 0.00000000 :BAN00015: 15 1.213493 1.844237 0.00000000 :BAN00016: 16 1.456378 1.862465 0.00000000 :BAN00017: 17 1.639453 1.987899 0.00000000 Energy to separate low and high energystates: -0.12939 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99199 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.359914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1956 6.1821 5.9436 0.0309 0.0000 0.0000 0.0000 2.1771 3.7666 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3799 0.0271 -0.8720 0.0037 -0.8804 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1739 0.1346 0.1874 0.1273 5.9166 0.4617 0.0272 0.1721 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.072875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7648 4.2524 0.0426 0.0097 0.0000 0.0000 0.0000 0.0198 0.0228 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3455 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3283 4.2493 0.1201 0.0415 0.4171 0.0092 0.4468 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.301418 :SUM : SUM OF EIGENVALUES = -18.418348709 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260952754 Ry :2S 001: 2S -59.164103112 Ry :2PP001: 2P* -50.867844322 Ry :2P 001: 2P -49.950303479 Ry :3S 001: 3S -5.880079759 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682919991 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.398758 0.000000 15302.029460 15306.428218 :RTO002: 2 14.938682 0.000000 304.058664 318.997346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8686177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.3569827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0728751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.29848 0.99130 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031076 :DIS : CHARGE DISTANCE ( 0.0069890 for atom 1 spin 1) 0.0050483 :BIG check (qbig,qrms,qtot) 0.233D-02 0.382D-02 0.505D-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 3.33248 DISTAN 0.0017826 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0016676 :REDuction and DMIX in Broyd: 1.0900 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.1381 Expected 0.0073 Next 0.0664 All 0.1174 :INFO : Bounds 0.622D-01 0.200D+00 0.151D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 2.915 RED 0.138 PRED 0.007 NEXT 0.066 :INFO : DMIXM and Projections 0.622D-01 0.664D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.188D-02 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.495D-02 ANGLE= 85.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.622320 ------- FeO.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245483E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245483E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169790E-02 :DEN : DENSITY INTEGRALS = -1145.690492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98097 -1.98097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01779 -1.98097 -1.03682 v5,v5c,v5x -3.01779 -1.98097 -1.03682 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3892022 -3.3892022 -3.3892022 -0.9607419 0.2882725 :EIG00006: 0.2882725 0.2882725 0.3914407 0.3914407 0.3914407 :EIG00011: 0.4338321 0.4338321 0.5641972 1.6364699 1.8442298 :EIG00016: 1.8442298 1.8442298 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392123 -3.389202 2.00000000 :BAN00003: 3 -3.391029 -3.389202 2.00000000 :BAN00004: 4 -0.960742 -0.862116 2.00000000 :BAN00005: 5 -0.079386 0.288272 2.00000000 :BAN00006: 6 0.054835 0.288272 2.00000000 :BAN00007: 7 0.108621 0.288272 2.00000000 :BAN00008: 8 0.300461 0.467980 2.00000000 :BAN00009: 9 0.391441 0.487680 2.00000000 :BAN00010: 10 0.391441 0.494266 1.79727185 :BAN00011: 11 0.433832 0.648834 0.17622450 :BAN00012: 12 0.433832 0.648834 0.02650365 :BAN00013: 13 0.564197 1.136818 0.00000000 :BAN00014: 14 1.159540 1.636470 0.00000000 :BAN00015: 15 1.213493 1.844230 0.00000000 :BAN00016: 16 1.456374 1.862458 0.00000000 :BAN00017: 17 1.639450 1.987893 0.00000000 Energy to separate low and high energystates: -0.12939 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99197 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.362679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1957 6.1824 5.9460 0.0310 0.0000 0.0000 0.0000 2.1794 3.7666 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3799 0.0271 -0.8720 0.0037 -0.8803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1740 0.1369 0.1877 0.1271 5.9189 0.4618 0.0273 0.1712 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.081518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2609 0.0426 0.0097 0.0000 0.0000 0.0000 0.0198 0.0228 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3455 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3307 4.2579 0.1194 0.0415 0.4169 0.0092 0.4467 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.314662 :SUM : SUM OF EIGENVALUES = -18.414983982 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.260992385 Ry :2S 001: 2S -59.164134773 Ry :2PP001: 2P* -50.867877147 Ry :2P 001: 2P -49.950336197 Ry :3S 001: 3S -5.880097858 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682888597 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.401683 0.000000 15302.029810 15306.431493 :RTO002: 2 14.939849 0.000000 304.058613 318.998461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8704534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.3597487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0815176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.31172 0.99092 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038151 :DIS : CHARGE DISTANCE ( 0.0050138 for atom 1 spin 1) 0.0044144 :BIG check (qbig,qrms,qtot) 0.167D-02 0.315D-02 0.441D-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 3.33240 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0013967 :REDuction and DMIX in Broyd: 1.0912 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.5971 Expected 0.0664 Next 0.0822 All 0.7703 :INFO : Bounds 0.807D-01 0.200D+00 0.122D+01 0.807D-01 :DIRM : MEMORY 8/8 RESCALE 3.067 RED 0.597 PRED 0.066 NEXT 0.082 :INFO : DMIXM and Projections 0.807D-01 0.822D-01 :DIRP : |BROYD|= 0.975D-04 |PRATT|= 0.277D-03 ANGLE= 125.6 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.499D-02 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.618802 ------- FeO.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28314E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245471E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245471E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169709E-02 :DEN : DENSITY INTEGRALS = -1145.690361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98099 -1.98099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01781 -1.98099 -1.03682 v5,v5c,v5x -3.01781 -1.98099 -1.03682 :VZERY:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 :VZERX:v0,v0c,v0x -0.76093 0.00000 -0.76093 v5,v5c,v5x -0.76093 0.00000 -0.76093 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3892028 -3.3892028 -3.3892028 -0.9607442 0.2882694 :EIG00006: 0.2882694 0.2882694 0.3914417 0.3914417 0.3914417 :EIG00011: 0.4338321 0.4338321 0.5641982 1.6364733 1.8442313 :EIG00016: 1.8442313 1.8442313 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392124 -3.389203 2.00000000 :BAN00003: 3 -3.391030 -3.389203 2.00000000 :BAN00004: 4 -0.960744 -0.862119 2.00000000 :BAN00005: 5 -0.079387 0.288269 2.00000000 :BAN00006: 6 0.054834 0.288269 2.00000000 :BAN00007: 7 0.108620 0.288269 2.00000000 :BAN00008: 8 0.300463 0.467981 2.00000000 :BAN00009: 9 0.391442 0.487680 2.00000000 :BAN00010: 10 0.391442 0.494266 1.79726620 :BAN00011: 11 0.433832 0.648832 0.17622928 :BAN00012: 12 0.433832 0.648832 0.02650451 :BAN00013: 13 0.564198 1.136818 0.00000000 :BAN00014: 14 1.159541 1.636473 0.00000000 :BAN00015: 15 1.213493 1.844231 0.00000000 :BAN00016: 16 1.456376 1.862460 0.00000000 :BAN00017: 17 1.639451 1.987895 0.00000000 Energy to separate low and high energystates: -0.12939 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99197 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.251938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1956 6.1822 5.8357 0.0309 0.0000 0.0000 0.0000 2.1777 3.6580 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3799 0.0271 -0.8720 0.0037 -0.8803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1739 0.1308 0.1875 0.1260 5.8086 0.4627 0.0272 0.1701 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.073757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7648 4.2539 0.0421 0.0095 0.0000 0.0000 0.0000 0.0198 0.0223 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8829 0.0030 -2.3455 0.0011 -3.0646 0.0005 -3.2215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0580 0.3257 4.2509 0.1190 0.0410 0.4180 0.0090 0.4471 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.184432 :SUM : SUM OF EIGENVALUES = -18.469215139 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261009826 Ry :2S 001: 2S -59.164144110 Ry :2PP001: 2P* -50.867887553 Ry :2P 001: 2P -49.950346506 Ry :3S 001: 3S -5.880098765 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682886474 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.399136 0.000000 15302.030052 15306.429188 :RTO002: 2 14.938899 0.000000 304.058578 318.997477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8587253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.2490075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0737570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.18149 0.99469 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0927613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024052 :DIS : CHARGE DISTANCE ( 0.0927613 for atom 1 spin 1) 0.0475833 :BIG check (qbig,qrms,qtot) 0.309D-01 0.464D-01 0.476D-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 3.33237 DISTAN 0.0182578 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0204737 :REDuction and DMIX in Broyd: 1.0092 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 67.8989 Expected 0.0822 Next 0.0046 All 15.5573 :INFO : Bounds 0.404D-01 0.200D+00 0.217D+02 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.073 RED 67.899 PRED 0.082 NEXT 0.005 :INFO : DMIXM and Projections 0.404D-01 0.460D-02 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.132D-01 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.388D-01 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5574973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0768550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.673016 ------- FeO.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28313E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48380E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245519E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245519E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169645E-02 :DEN : DENSITY INTEGRALS = -1145.687827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98101 -1.98101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01786 -1.98101 -1.03685 v5,v5c,v5x -3.01786 -1.98101 -1.03685 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3893492 -3.3893492 -3.3893492 -0.9606309 0.2884014 :EIG00006: 0.2884014 0.2884014 0.3913342 0.3913342 0.3913342 :EIG00011: 0.4337189 0.4337189 0.5642354 1.6364818 1.8442079 :EIG00016: 1.8442079 1.8442079 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392270 -3.389349 2.00000000 :BAN00003: 3 -3.391176 -3.389349 2.00000000 :BAN00004: 4 -0.960631 -0.861989 2.00000000 :BAN00005: 5 -0.079333 0.288401 2.00000000 :BAN00006: 6 0.054907 0.288401 2.00000000 :BAN00007: 7 0.108690 0.288401 2.00000000 :BAN00008: 8 0.300376 0.467861 2.00000000 :BAN00009: 9 0.391334 0.487561 2.00000000 :BAN00010: 10 0.391334 0.494178 1.79751481 :BAN00011: 11 0.433719 0.648793 0.17602677 :BAN00012: 12 0.433719 0.648793 0.02645841 :BAN00013: 13 0.564235 1.136845 0.00000000 :BAN00014: 14 1.159577 1.636482 0.00000000 :BAN00015: 15 1.213540 1.844208 0.00000000 :BAN00016: 16 1.456384 1.862440 0.00000000 :BAN00017: 17 1.639469 1.987889 0.00000000 Energy to separate low and high energystates: -0.12933 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99186 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.512358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1958 6.1826 6.0953 0.0310 0.0000 0.0000 0.0000 2.1788 3.9165 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9072 5.9947 -3.3800 0.0271 -0.8719 0.0037 -0.8802 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1741 0.1335 0.1879 0.1271 6.0683 0.4604 0.0273 0.1741 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.077761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2562 0.0434 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8828 0.0030 -2.3452 0.0011 -3.0646 0.0005 -3.2216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3272 4.2531 0.1216 0.0422 0.4151 0.0094 0.4462 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.474349 :SUM : SUM OF EIGENVALUES = -18.345438679 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261209806 Ry :2S 001: 2S -59.164350967 Ry :2PP001: 2P* -50.868094455 Ry :2P 001: 2P -49.950553386 Ry :3S 001: 3S -5.880251434 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682606416 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.404302 0.000000 15302.031347 15306.435649 :RTO002: 2 14.939290 0.000000 304.058454 318.997744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8842178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5094279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0777610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.47141 0.98632 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5574973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3656478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0768550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1141916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014923 :DIS : CHARGE DISTANCE ( 0.1141916 for atom 1 spin 1) 0.0578420 :BIG check (qbig,qrms,qtot) 0.381D-01 0.571D-01 0.578D-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 3.33257 DISTAN 0.0221068 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0252208 :REDuction and DMIX in Broyd: 0.9908 0.1982 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.2214 Expected 0.0046 Next 0.0034 All 1.2295 :INFO : Bounds 0.328D-01 0.200D+00 0.297D+02 0.328D-01 :DIRM : MEMORY 8/8 RESCALE 3.063 RED 1.221 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.328D-01 0.337D-02 :DIRP : |BROYD|= 0.758D-04 |PRATT|= 0.129D-01 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.947D-03 |PRATT|= 0.388D-01 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5575054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0767671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.548505 ------- FeO.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28314E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48378E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245476E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245476E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169643E-02 :DEN : DENSITY INTEGRALS = -1145.688892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98102 -1.98102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01786 -1.98102 -1.03684 v5,v5c,v5x -3.01786 -1.98102 -1.03684 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 ------- FeO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 130LOs: 17 RKM= 6.55 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3892856 -3.3892856 -3.3892856 -0.9606791 0.2883449 :EIG00006: 0.2883449 0.2883449 0.3913819 0.3913819 0.3913819 :EIG00011: 0.4337685 0.4337685 0.5642215 1.6364810 1.8442199 :EIG00016: 1.8442199 1.8442199 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.392207 -3.389286 2.00000000 :BAN00003: 3 -3.391112 -3.389286 2.00000000 :BAN00004: 4 -0.960679 -0.862045 2.00000000 :BAN00005: 5 -0.079355 0.288345 2.00000000 :BAN00006: 6 0.054876 0.288345 2.00000000 :BAN00007: 7 0.108661 0.288345 2.00000000 :BAN00008: 8 0.300415 0.467914 2.00000000 :BAN00009: 9 0.391382 0.487613 2.00000000 :BAN00010: 10 0.391382 0.494217 1.79740621 :BAN00011: 11 0.433769 0.648810 0.17611530 :BAN00012: 12 0.433769 0.648810 0.02647848 :BAN00013: 13 0.564221 1.136835 0.00000000 :BAN00014: 14 1.159563 1.636481 0.00000000 :BAN00015: 15 1.213521 1.844220 0.00000000 :BAN00016: 16 1.456383 1.862450 0.00000000 :BAN00017: 17 1.639464 1.987894 0.00000000 Energy to separate low and high energystates: -0.12935 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 0.99191 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.58850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.511751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1958 6.1826 6.0948 0.0310 0.0000 0.0000 0.0000 2.1783 3.9165 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0217 -0.9073 5.9947 -3.3800 0.0271 -0.8720 0.0037 -0.8803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1741 0.1314 0.1878 0.1262 6.0677 0.4605 0.0273 0.1737 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.076678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7649 4.2551 0.0433 0.0099 0.0000 0.0000 0.0000 0.0198 0.0235 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7068 -0.8828 0.0030 -2.3453 0.0011 -3.0646 0.0005 -3.2216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0581 0.3254 4.2520 0.1217 0.0422 0.4149 0.0094 0.4464 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.472419 :SUM : SUM OF EIGENVALUES = -18.345508144 ---------- Eorb.dat -------------- :EORB 0.0 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.261132356 Ry :2S 001: 2S -59.164266214 Ry :2PP001: 2P* -50.868010258 Ry :2P 001: 2P -49.950469147 Ry :3S 001: 3S -5.880185348 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.682720921 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.403667 0.000000 15302.030921 15306.434588 :RTO002: 2 14.939435 0.000000 304.058484 318.997918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8839782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5088203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.46948 0.98638 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.5575054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.3657275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.0767671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1136826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013916 :DIS : CHARGE DISTANCE ( 0.1136826 for atom 1 spin 1) 0.0575371 :BIG check (qbig,qrms,qtot) 0.379D-01 0.568D-01 0.575D-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 3.33252 DISTAN 0.0218646 :CHARG: CLM CHARGE TOTAL 2.64720 DISTAN 0.0251121 :REDuction and DMIX in Broyd: 0.9913 0.1983 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9924 Expected 0.0034 Next 0.0032 All 0.9950 :INFO : Bounds 0.330D-01 0.200D+00 0.315D+02 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 3.061 RED 0.992 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.330D-01 0.317D-02 :DIRP : |BROYD|= 0.791D-04 |PRATT|= 0.128D-01 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.388D-01 ANGLE= 66.7 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.5575432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.3658154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.0766414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.548907